REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kz8_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XVKKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR NVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.539 175.510 0.048 0.000 1.280 9 N CA 0.000 53.075 53.050 0.042 0.000 0.885 9 N CB 0.000 38.515 38.487 0.047 0.000 1.341 10 I N -1.283 119.315 120.570 0.048 0.000 2.233 10 I HA 0.176 4.345 4.170 -0.000 0.000 0.243 10 I C 0.148 176.313 176.117 0.080 0.000 1.093 10 I CA 0.582 61.915 61.300 0.054 0.000 1.380 10 I CB -0.287 37.741 38.000 0.047 0.000 1.067 10 I HN 0.205 nan 8.210 nan 0.000 0.413 11 V N 2.831 122.805 119.914 0.100 0.000 2.350 11 V HA 0.323 4.443 4.120 -0.000 0.000 0.285 11 V C 0.226 176.448 176.094 0.213 0.000 1.014 11 V CA -0.549 61.848 62.300 0.160 0.000 0.831 11 V CB 0.807 32.743 31.823 0.189 0.000 1.000 11 V HN 0.469 nan 8.190 nan 0.000 0.433 12 T N 1.967 116.640 114.554 0.199 0.000 2.874 12 T HA 0.413 4.763 4.350 -0.000 0.000 0.281 12 T C 0.951 175.788 174.700 0.229 0.000 0.994 12 T CA -0.515 61.709 62.100 0.206 0.000 1.015 12 T CB 1.536 70.482 68.868 0.130 0.000 1.028 12 T HN 0.287 nan 8.240 nan 0.000 0.523 13 L N 1.517 122.802 121.223 0.103 0.000 2.093 13 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 13 L C 2.589 179.428 176.870 -0.052 0.000 1.085 13 L CA 2.047 56.727 54.840 -0.266 0.000 0.755 13 L CB -1.658 40.012 42.059 -0.647 0.000 0.904 13 L HN 0.975 nan 8.230 nan 0.000 0.435 14 T N -0.467 114.095 114.554 0.014 0.000 2.665 14 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 14 T C 2.018 176.745 174.700 0.046 0.000 1.035 14 T CA 1.945 64.056 62.100 0.019 0.000 1.151 14 T CB -0.252 68.635 68.868 0.031 0.000 0.862 14 T HN 0.339 nan 8.240 nan 0.000 0.438 15 R N -0.207 120.345 120.500 0.087 0.000 2.066 15 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 15 R C 2.211 178.581 176.300 0.117 0.000 1.131 15 R CA 1.243 57.397 56.100 0.090 0.000 0.955 15 R CB -0.524 29.840 30.300 0.108 0.000 0.851 15 R HN 0.406 nan 8.270 nan 0.000 0.432 16 F N 0.953 120.932 119.950 0.048 0.000 2.065 16 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 16 F C 2.088 177.897 175.800 0.015 0.000 1.112 16 F CA 2.127 60.172 58.000 0.076 0.000 1.212 16 F CB -0.488 38.628 39.000 0.193 0.000 0.975 16 F HN -0.017 nan 8.300 nan 0.000 0.476 17 V N -0.476 119.492 119.914 0.091 0.000 2.427 17 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 17 V C 2.205 178.233 176.094 -0.110 0.000 1.051 17 V CA 1.929 64.198 62.300 -0.052 0.000 1.048 17 V CB -0.949 30.859 31.823 -0.025 0.000 0.666 17 V HN 0.561 nan 8.190 nan 0.000 0.456 18 M N 1.121 120.682 119.600 -0.065 0.000 2.117 18 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 18 M C 2.058 178.307 176.300 -0.084 0.000 1.065 18 M CA 2.216 57.480 55.300 -0.061 0.000 1.114 18 M CB -0.689 31.893 32.600 -0.030 0.000 1.361 18 M HN 0.528 nan 8.290 nan 0.000 0.408 19 E N -0.806 119.329 120.200 -0.109 0.000 2.072 19 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 19 E C 2.118 178.612 176.600 -0.177 0.000 0.985 19 E CA 1.060 57.386 56.400 -0.123 0.000 0.801 19 E CB -0.136 29.498 29.700 -0.110 0.000 0.750 19 E HN 0.549 nan 8.360 nan 0.000 0.452 20 Q N -0.222 119.403 119.800 -0.293 0.000 2.124 20 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 20 Q C 2.290 178.202 176.000 -0.147 0.000 0.977 20 Q CA 1.471 57.107 55.803 -0.279 0.000 0.850 20 Q CB -0.563 27.927 28.738 -0.414 0.000 0.901 20 Q HN 0.366 nan 8.270 nan 0.000 0.429 21 G N 0.878 109.605 108.800 -0.121 0.000 2.421 21 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 21 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 21 G C 1.570 176.439 174.900 -0.053 0.000 1.171 21 G CA 0.564 45.620 45.100 -0.072 0.000 0.775 21 G HN 0.289 nan 8.290 nan 0.000 0.543 22 R N 0.328 120.793 120.500 -0.058 0.000 2.092 22 R HA 0.045 4.385 4.340 -0.000 0.000 0.231 22 R C 2.599 178.876 176.300 -0.039 0.000 1.119 22 R CA 1.204 57.279 56.100 -0.041 0.000 0.970 22 R CB -0.212 30.065 30.300 -0.038 0.000 0.864 22 R HN 0.266 nan 8.270 nan 0.000 0.440 23 K N 0.411 120.779 120.400 -0.053 0.000 2.097 23 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 23 K C 1.929 178.512 176.600 -0.029 0.000 1.049 23 K CA 1.387 57.649 56.287 -0.043 0.000 0.933 23 K CB -0.051 32.416 32.500 -0.056 0.000 0.717 23 K HN 0.150 nan 8.250 nan 0.000 0.442 24 A N 0.782 123.584 122.820 -0.030 0.000 2.238 24 A HA -0.005 4.314 4.320 -0.000 0.000 0.208 24 A C 0.263 177.845 177.584 -0.003 0.000 1.177 24 A CA 0.168 52.198 52.037 -0.012 0.000 0.804 24 A CB -0.227 18.767 19.000 -0.009 0.000 0.823 24 A HN 0.328 nan 8.150 nan 0.000 0.482 25 R N -1.270 119.225 120.500 -0.009 0.000 3.422 25 R HA -0.163 4.177 4.340 -0.000 0.000 0.267 25 R C 0.715 177.018 176.300 0.005 0.000 1.074 25 R CA 0.174 56.272 56.100 -0.003 0.000 0.718 25 R CB -2.303 27.997 30.300 0.000 0.000 1.157 25 R HN 0.640 nan 8.270 nan 0.000 0.440 26 G N -0.311 108.492 108.800 0.004 0.000 2.634 26 G HA2 0.175 4.135 3.960 -0.000 0.000 0.255 26 G HA3 0.175 4.135 3.960 -0.000 0.000 0.255 26 G C 1.175 176.084 174.900 0.016 0.000 1.205 26 G CA 0.135 45.247 45.100 0.020 0.000 0.884 26 G HN 0.294 nan 8.290 nan 0.000 0.549 27 T N -2.984 111.588 114.554 0.030 0.000 3.113 27 T HA 0.329 4.679 4.350 -0.000 0.000 0.256 27 T C 1.742 176.451 174.700 0.013 0.000 1.131 27 T CA 1.005 63.117 62.100 0.021 0.000 1.074 27 T CB 0.190 69.076 68.868 0.031 0.000 0.944 27 T HN 2.042 nan 8.240 nan 0.000 0.516 28 G N 0.961 109.769 108.800 0.013 0.000 2.218 28 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 28 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 28 G C 0.636 175.539 174.900 0.006 0.000 0.994 28 G CA 0.441 45.539 45.100 -0.002 0.000 0.637 28 G HN 0.526 nan 8.290 nan 0.000 0.505 29 E N -0.237 119.990 120.200 0.045 0.000 2.047 29 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 29 E C 2.429 179.028 176.600 -0.002 0.000 0.987 29 E CA 1.546 57.994 56.400 0.080 0.000 0.799 29 E CB -0.140 29.669 29.700 0.183 0.000 0.752 29 E HN 0.610 nan 8.360 nan 0.000 0.449 30 M N 0.044 119.607 119.600 -0.062 0.000 2.175 30 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 30 M C 2.087 178.262 176.300 -0.207 0.000 1.063 30 M CA 1.624 56.732 55.300 -0.321 0.000 1.119 30 M CB -0.035 32.394 32.600 -0.284 0.000 1.377 30 M HN 0.010 nan 8.290 nan 0.000 0.415 31 T N 0.138 114.624 114.554 -0.115 0.000 2.684 31 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 31 T C 1.655 176.299 174.700 -0.095 0.000 1.036 31 T CA 1.884 63.926 62.100 -0.096 0.000 1.148 31 T CB -0.272 68.558 68.868 -0.064 0.000 0.863 31 T HN 0.451 nan 8.240 nan 0.000 0.436 32 Q N 0.398 120.156 119.800 -0.070 0.000 2.084 32 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 32 Q C 2.104 178.056 176.000 -0.081 0.000 0.978 32 Q CA 1.120 56.892 55.803 -0.051 0.000 0.844 32 Q CB -0.646 28.088 28.738 -0.006 0.000 0.898 32 Q HN 0.395 nan 8.270 nan 0.000 0.426 33 L N -0.315 120.837 121.223 -0.120 0.000 2.012 33 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 33 L C 1.893 178.636 176.870 -0.212 0.000 1.073 33 L CA 1.762 56.503 54.840 -0.165 0.000 0.748 33 L CB -0.689 41.223 42.059 -0.245 0.000 0.891 33 L HN 0.366 nan 8.230 nan 0.000 0.431 34 L N -0.683 120.405 121.223 -0.224 0.000 2.093 34 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 34 L C 2.207 178.944 176.870 -0.223 0.000 1.085 34 L CA 1.653 56.342 54.840 -0.251 0.000 0.755 34 L CB -0.707 41.227 42.059 -0.207 0.000 0.904 34 L HN 0.428 nan 8.230 nan 0.000 0.435 35 N N -0.790 117.818 118.700 -0.153 0.000 2.120 35 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 35 N C 1.948 177.394 175.510 -0.108 0.000 1.024 35 N CA 1.287 54.270 53.050 -0.111 0.000 0.852 35 N CB -0.023 38.424 38.487 -0.067 0.000 1.003 35 N HN 0.156 nan 8.380 nan 0.000 0.424 36 S N 0.924 116.555 115.700 -0.115 0.000 2.368 36 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 36 S C 1.852 176.359 174.600 -0.156 0.000 1.030 36 S CA 0.660 58.794 58.200 -0.110 0.000 0.999 36 S CB -0.248 62.891 63.200 -0.102 0.000 0.844 36 S HN 0.220 nan 8.310 nan 0.000 0.459 37 L N 1.357 122.438 121.223 -0.236 0.000 2.046 37 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 37 L C 2.224 178.943 176.870 -0.252 0.000 1.077 37 L CA 1.583 56.230 54.840 -0.322 0.000 0.747 37 L CB -0.869 40.873 42.059 -0.527 0.000 0.896 37 L HN 0.333 nan 8.230 nan 0.000 0.432 38 C N -1.181 117.984 119.300 -0.226 0.000 2.429 38 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 38 C C 2.617 177.651 174.990 0.073 0.000 1.262 38 C CA 1.337 60.285 59.018 -0.118 0.000 1.733 38 C CB -1.378 26.308 27.740 -0.091 0.000 2.010 38 C HN 0.602 nan 8.230 nan 0.000 0.483 39 T N 1.301 115.860 114.554 0.009 0.000 2.708 39 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 39 T C 2.159 176.866 174.700 0.011 0.000 1.037 39 T CA 1.794 63.906 62.100 0.021 0.000 1.146 39 T CB -0.478 68.382 68.868 -0.013 0.000 0.865 39 T HN 0.651 nan 8.240 nan 0.000 0.435 40 A N 0.984 123.783 122.820 -0.035 0.000 1.883 40 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 40 A C 2.598 180.195 177.584 0.021 0.000 1.186 40 A CA 1.578 53.590 52.037 -0.042 0.000 0.624 40 A CB -1.139 17.795 19.000 -0.111 0.000 0.822 40 A HN 0.353 nan 8.150 nan 0.000 0.444 41 V N 0.201 120.157 119.914 0.071 0.000 2.332 41 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 41 V C 2.475 178.718 176.094 0.249 0.000 1.055 41 V CA 2.457 64.887 62.300 0.216 0.000 1.038 41 V CB -0.687 31.279 31.823 0.238 0.000 0.651 41 V HN 0.571 nan 8.190 nan 0.000 0.450 42 K N 0.151 120.673 120.400 0.204 0.000 2.057 42 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 42 K C 2.315 178.928 176.600 0.022 0.000 1.050 42 K CA 1.415 57.757 56.287 0.092 0.000 0.935 42 K CB -0.407 32.110 32.500 0.028 0.000 0.715 42 K HN 0.476 nan 8.250 nan 0.000 0.439 43 A N 1.535 124.361 122.820 0.009 0.000 1.933 43 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 43 A C 2.120 179.670 177.584 -0.057 0.000 1.175 43 A CA 1.231 53.254 52.037 -0.024 0.000 0.628 43 A CB -0.561 18.424 19.000 -0.024 0.000 0.814 43 A HN 0.161 nan 8.150 nan 0.000 0.444 44 I N -0.965 119.565 120.570 -0.066 0.000 2.179 44 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 44 I C 2.833 178.744 176.117 -0.343 0.000 1.088 44 I CA 1.496 62.690 61.300 -0.176 0.000 1.357 44 I CB -0.387 37.523 38.000 -0.150 0.000 1.051 44 I HN 0.394 nan 8.210 nan 0.000 0.409 45 S N 0.252 115.773 115.700 -0.298 0.000 2.365 45 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 45 S C 2.087 176.591 174.600 -0.159 0.000 1.039 45 S CA 2.422 60.454 58.200 -0.281 0.000 1.033 45 S CB -0.389 62.851 63.200 0.066 0.000 0.887 45 S HN 0.444 nan 8.310 nan 0.000 0.447 46 T N 1.880 116.378 114.554 -0.093 0.000 2.788 46 T HA -0.007 4.343 4.350 -0.000 0.000 0.268 46 T C 2.036 176.695 174.700 -0.068 0.000 1.044 46 T CA 1.331 63.393 62.100 -0.063 0.000 1.139 46 T CB -0.659 68.183 68.868 -0.043 0.000 0.867 46 T HN 0.533 nan 8.240 nan 0.000 0.454 47 A N 0.924 123.690 122.820 -0.089 0.000 1.898 47 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 47 A C 2.572 180.106 177.584 -0.084 0.000 1.181 47 A CA 1.172 53.166 52.037 -0.073 0.000 0.620 47 A CB -0.925 18.031 19.000 -0.073 0.000 0.819 47 A HN 0.358 nan 8.150 nan 0.000 0.442 48 V N -0.211 119.611 119.914 -0.153 0.000 2.407 48 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 48 V C 2.480 178.533 176.094 -0.068 0.000 1.055 48 V CA 2.188 64.403 62.300 -0.142 0.000 1.049 48 V CB -0.768 30.882 31.823 -0.289 0.000 0.662 48 V HN 0.449 nan 8.190 nan 0.000 0.455 49 R N -0.004 120.460 120.500 -0.059 0.000 2.323 49 R HA 0.090 4.430 4.340 -0.000 0.000 0.198 49 R C 0.765 177.057 176.300 -0.014 0.000 0.988 49 R CA 0.075 56.161 56.100 -0.023 0.000 1.041 49 R CB -0.205 30.085 30.300 -0.016 0.000 0.926 49 R HN 0.272 nan 8.270 nan 0.000 0.476 50 K N -1.472 118.919 120.400 -0.015 0.000 3.192 50 K HA -0.176 4.144 4.320 -0.000 0.000 0.278 50 K C -0.624 175.982 176.600 0.011 0.000 1.164 50 K CA 0.952 57.242 56.287 0.004 0.000 0.816 50 K CB -2.467 30.038 32.500 0.009 0.000 1.256 50 K HN 0.328 nan 8.250 nan 0.000 0.497 51 A N 0.248 123.071 122.820 0.005 0.000 2.491 51 A HA 0.482 4.802 4.320 -0.000 0.000 0.261 51 A C 1.503 179.111 177.584 0.039 0.000 1.101 51 A CA 1.163 53.209 52.037 0.014 0.000 0.772 51 A CB 0.060 19.062 19.000 0.003 0.000 1.043 51 A HN 1.122 nan 8.150 nan 0.000 0.501 52 G N 1.995 110.834 108.800 0.066 0.000 2.176 52 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 52 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 52 G C 0.897 175.881 174.900 0.140 0.000 0.986 52 G CA 0.308 45.487 45.100 0.131 0.000 0.643 52 G HN 1.079 nan 8.290 nan 0.000 0.522 53 I N 0.874 121.502 120.570 0.097 0.000 2.423 53 I HA 0.028 4.198 4.170 -0.000 0.000 0.254 53 I C 2.793 179.018 176.117 0.181 0.000 1.151 53 I CA 2.064 63.449 61.300 0.141 0.000 1.421 53 I CB -0.147 37.914 38.000 0.102 0.000 1.079 53 I HN 0.382 nan 8.210 nan 0.000 0.431 54 A N 0.001 122.862 122.820 0.069 0.000 1.978 54 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 54 A C 2.061 179.635 177.584 -0.018 0.000 1.170 54 A CA 1.659 53.700 52.037 0.006 0.000 0.636 54 A CB -1.019 17.914 19.000 -0.111 0.000 0.810 54 A HN 0.589 nan 8.150 nan 0.000 0.448 55 H N -0.647 118.469 119.070 0.076 0.000 2.518 55 H HA 0.030 4.586 4.556 -0.000 0.000 0.289 55 H C 1.625 176.976 175.328 0.038 0.000 1.051 55 H CA 1.249 57.326 56.048 0.048 0.000 1.280 55 H CB -0.032 29.744 29.762 0.025 0.000 1.380 55 H HN 0.439 nan 8.280 nan 0.000 0.566 56 L N -0.628 120.684 121.223 0.149 0.000 2.509 56 L HA -0.052 4.288 4.340 -0.000 0.000 0.222 56 L C 0.683 177.451 176.870 -0.169 0.000 1.123 56 L CA 0.422 55.260 54.840 -0.005 0.000 0.856 56 L CB 0.056 42.095 42.059 -0.034 0.000 0.985 56 L HN 0.155 nan 8.230 nan 0.000 0.456 57 Y N -0.337 119.963 120.300 0.001 0.000 2.681 57 Y HA 0.329 4.879 4.550 -0.000 0.000 0.267 57 Y C 1.412 177.302 175.900 -0.018 0.000 1.166 57 Y CA 0.024 58.118 58.100 -0.010 0.000 1.209 57 Y CB 0.647 39.097 38.460 -0.017 0.000 1.161 57 Y HN 0.154 nan 8.280 nan 0.000 0.534 58 G N 0.702 109.538 108.800 0.061 0.000 2.137 58 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.237 58 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.237 58 G C 1.118 176.027 174.900 0.014 0.000 1.002 58 G CA 0.555 45.676 45.100 0.034 0.000 0.702 58 G HN 0.573 nan 8.290 nan 0.000 0.515 59 I N -0.109 120.444 120.570 -0.028 0.000 2.264 59 I HA 0.099 4.269 4.170 -0.000 0.000 0.248 59 I C 2.344 178.432 176.117 -0.048 0.000 1.111 59 I CA 2.289 63.542 61.300 -0.078 0.000 1.382 59 I CB 0.058 37.936 38.000 -0.203 0.000 1.060 59 I HN 0.454 nan 8.210 nan 0.000 0.418 60 A N 0.333 123.148 122.820 -0.008 0.000 2.500 60 A HA 0.557 4.877 4.320 -0.000 0.000 0.267 60 A C 0.854 178.461 177.584 0.038 0.000 1.290 60 A CA 0.301 52.362 52.037 0.039 0.000 0.928 60 A CB -0.786 18.283 19.000 0.114 0.000 1.066 60 A HN 0.641 nan 8.150 nan 0.000 0.516 71 K N 1.490 121.883 120.400 -0.011 0.000 2.524 71 K HA 0.185 4.505 4.320 -0.000 0.000 0.279 71 K C -0.090 176.508 176.600 -0.003 0.000 0.993 71 K CA -0.137 56.146 56.287 -0.006 0.000 1.030 71 K CB 0.238 32.735 32.500 -0.005 0.000 0.891 71 K HN 0.493 nan 8.250 nan 0.000 0.488 72 K N 2.329 122.730 120.400 0.002 0.000 2.219 72 K HA -0.023 4.297 4.320 -0.000 0.000 0.258 72 K C 1.186 177.791 176.600 0.008 0.000 1.008 72 K CA -0.203 56.088 56.287 0.007 0.000 0.928 72 K CB 0.465 32.971 32.500 0.010 0.000 0.983 72 K HN 0.373 nan 8.250 nan 0.000 0.484 73 L N 2.494 123.723 121.223 0.010 0.000 2.046 73 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 73 L C 1.800 178.677 176.870 0.012 0.000 1.077 73 L CA 2.028 56.871 54.840 0.004 0.000 0.747 73 L CB -0.690 41.370 42.059 0.002 0.000 0.896 73 L HN 0.781 nan 8.230 nan 0.000 0.432 74 D N -1.354 119.060 120.400 0.024 0.000 2.117 74 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 74 D C 2.036 178.357 176.300 0.036 0.000 0.987 74 D CA 1.672 55.695 54.000 0.037 0.000 0.829 74 D CB -0.954 39.870 40.800 0.039 0.000 0.961 74 D HN 0.272 nan 8.370 nan 0.000 0.460 75 V N 0.798 120.726 119.914 0.023 0.000 2.343 75 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 75 V C 2.660 178.766 176.094 0.021 0.000 1.051 75 V CA 1.478 63.791 62.300 0.021 0.000 1.036 75 V CB -0.691 31.139 31.823 0.011 0.000 0.654 75 V HN 0.168 nan 8.190 nan 0.000 0.451 76 L N 0.253 121.483 121.223 0.012 0.000 2.046 76 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 76 L C 2.478 179.352 176.870 0.006 0.000 1.077 76 L CA 2.275 57.117 54.840 0.003 0.000 0.747 76 L CB -0.802 41.252 42.059 -0.008 0.000 0.896 76 L HN 0.274 nan 8.230 nan 0.000 0.432 77 S N -0.011 115.698 115.700 0.014 0.000 2.368 77 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 77 S C 1.829 176.462 174.600 0.055 0.000 1.030 77 S CA 1.506 59.721 58.200 0.025 0.000 0.999 77 S CB -0.701 62.526 63.200 0.045 0.000 0.844 77 S HN 0.621 nan 8.310 nan 0.000 0.459 78 N N 1.578 120.332 118.700 0.091 0.000 2.069 78 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 78 N C 1.128 176.694 175.510 0.093 0.000 1.031 78 N CA 1.593 54.733 53.050 0.151 0.000 0.852 78 N CB -0.329 38.233 38.487 0.124 0.000 1.018 78 N HN 0.204 nan 8.380 nan 0.000 0.423 79 D N -0.003 120.425 120.400 0.045 0.000 2.117 79 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 79 D C 2.045 178.340 176.300 -0.008 0.000 0.987 79 D CA 0.612 54.623 54.000 0.019 0.000 0.829 79 D CB -0.320 40.484 40.800 0.007 0.000 0.961 79 D HN 0.323 nan 8.370 nan 0.000 0.460 80 L N 0.289 121.501 121.223 -0.019 0.000 1.994 80 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 80 L C 2.588 179.404 176.870 -0.089 0.000 1.071 80 L CA 0.785 55.598 54.840 -0.045 0.000 0.745 80 L CB -0.461 41.574 42.059 -0.041 0.000 0.892 80 L HN -0.053 nan 8.230 nan 0.000 0.431 81 V N 0.141 119.977 119.914 -0.130 0.000 2.255 81 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 81 V C 2.310 178.248 176.094 -0.260 0.000 1.051 81 V CA 2.044 64.161 62.300 -0.306 0.000 1.018 81 V CB -0.384 31.062 31.823 -0.629 0.000 0.641 81 V HN 0.306 nan 8.190 nan 0.000 0.445 82 I N 0.393 120.901 120.570 -0.104 0.000 2.127 82 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 82 I C 2.583 178.671 176.117 -0.049 0.000 1.075 82 I CA 2.106 63.400 61.300 -0.010 0.000 1.334 82 I CB -0.592 37.458 38.000 0.083 0.000 1.040 82 I HN 0.454 nan 8.210 nan 0.000 0.405 83 N N 1.022 119.693 118.700 -0.049 0.000 2.084 83 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 83 N C 1.907 177.372 175.510 -0.075 0.000 1.030 83 N CA 1.738 54.755 53.050 -0.055 0.000 0.849 83 N CB 0.089 38.551 38.487 -0.043 0.000 1.012 83 N HN 0.125 nan 8.380 nan 0.000 0.423 84 V N 1.859 121.721 119.914 -0.087 0.000 2.427 84 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 84 V C 2.531 178.562 176.094 -0.104 0.000 1.051 84 V CA 1.047 63.293 62.300 -0.090 0.000 1.048 84 V CB -0.424 31.341 31.823 -0.097 0.000 0.666 84 V HN 0.294 nan 8.190 nan 0.000 0.456 85 L N -0.525 120.620 121.223 -0.129 0.000 2.056 85 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 85 L C 2.615 179.433 176.870 -0.087 0.000 1.078 85 L CA 1.543 56.315 54.840 -0.114 0.000 0.749 85 L CB -0.606 41.377 42.059 -0.128 0.000 0.901 85 L HN 0.273 nan 8.230 nan 0.000 0.433 86 K N 0.005 120.348 120.400 -0.094 0.000 2.097 86 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 86 K C 2.185 178.642 176.600 -0.239 0.000 1.049 86 K CA 1.671 57.878 56.287 -0.133 0.000 0.933 86 K CB -0.212 32.215 32.500 -0.121 0.000 0.717 86 K HN 0.336 nan 8.250 nan 0.000 0.442 87 S N 0.741 116.327 115.700 -0.189 0.000 2.607 87 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 87 S C 1.880 176.452 174.600 -0.045 0.000 0.969 87 S CA 0.991 59.074 58.200 -0.195 0.000 0.927 87 S CB -0.163 62.990 63.200 -0.079 0.000 0.772 87 S HN 0.276 nan 8.310 nan 0.000 0.533 88 S N 0.518 116.204 115.700 -0.023 0.000 2.461 88 S HA 0.109 4.579 4.470 -0.000 0.000 0.228 88 S C 0.778 175.538 174.600 0.267 0.000 1.005 88 S CA 0.357 58.611 58.200 0.090 0.000 0.942 88 S CB -1.157 62.051 63.200 0.012 0.000 0.776 88 S HN 0.594 nan 8.310 nan 0.000 0.514 89 F N -0.249 119.702 119.950 0.001 0.000 2.953 89 F HA -0.266 4.261 4.527 -0.000 0.000 0.292 89 F C 1.364 177.187 175.800 0.037 0.000 0.747 89 F CA 0.362 58.371 58.000 0.016 0.000 1.222 89 F CB -1.633 37.373 39.000 0.011 0.000 1.457 89 F HN 0.417 nan 8.300 nan 0.000 0.383 90 A N -0.942 121.984 122.820 0.175 0.000 2.390 90 A HA 0.447 4.767 4.320 -0.000 0.000 0.232 90 A C 1.031 178.749 177.584 0.223 0.000 1.233 90 A CA 0.879 53.034 52.037 0.196 0.000 0.907 90 A CB 0.099 19.173 19.000 0.124 0.000 0.967 90 A HN 0.391 nan 8.150 nan 0.000 0.512 91 T N -4.225 110.410 114.554 0.135 0.000 2.924 91 T HA 0.450 4.800 4.350 -0.000 0.000 0.291 91 T C 0.617 175.365 174.700 0.079 0.000 1.045 91 T CA -0.047 62.131 62.100 0.130 0.000 1.015 91 T CB 1.454 70.380 68.868 0.098 0.000 1.103 91 T HN 0.669 nan 8.240 nan 0.000 0.496 92 C N 0.256 119.601 119.300 0.075 0.000 3.276 92 C HA 0.663 5.123 4.460 -0.000 0.000 0.512 92 C C -0.041 174.973 174.990 0.040 0.000 1.376 92 C CA -0.326 58.717 59.018 0.042 0.000 2.319 92 C CB -0.547 27.209 27.740 0.026 0.000 3.330 92 C HN 0.664 nan 8.230 nan 0.000 0.596 93 V N 2.349 122.299 119.914 0.060 0.000 2.686 93 V HA 0.561 4.681 4.120 -0.000 0.000 0.306 93 V C -0.921 175.229 176.094 0.093 0.000 1.065 93 V CA -0.200 62.133 62.300 0.056 0.000 0.894 93 V CB 1.845 33.689 31.823 0.035 0.000 1.004 93 V HN 0.399 nan 8.190 nan 0.000 0.424 94 L N 4.706 125.983 121.223 0.091 0.000 2.362 94 L HA 0.719 5.059 4.340 -0.000 0.000 0.275 94 L C -0.842 176.053 176.870 0.041 0.000 0.998 94 L CA -0.884 54.042 54.840 0.144 0.000 0.820 94 L CB 2.180 44.373 42.059 0.224 0.000 1.270 94 L HN 0.335 nan 8.230 nan 0.000 0.415 95 V N 1.586 121.490 119.914 -0.017 0.000 2.378 95 V HA 0.451 4.571 4.120 -0.000 0.000 0.288 95 V C 0.119 175.891 176.094 -0.537 0.000 1.016 95 V CA -0.335 61.867 62.300 -0.163 0.000 0.840 95 V CB 1.836 33.619 31.823 -0.067 0.000 0.994 95 V HN 0.836 nan 8.190 nan 0.000 0.431 96 T N 2.281 116.452 114.554 -0.640 0.000 2.885 96 T HA 0.279 4.629 4.350 -0.000 0.000 0.285 96 T C 0.885 175.177 174.700 -0.680 0.000 1.019 96 T CA -0.420 61.066 62.100 -1.023 0.000 1.010 96 T CB 1.787 70.090 68.868 -0.942 0.000 1.022 96 T HN 0.747 nan 8.240 nan 0.000 0.466 97 E N 1.919 121.536 120.200 -0.972 0.000 2.171 97 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 97 E C 1.219 177.655 176.600 -0.274 0.000 0.997 97 E CA 1.532 57.527 56.400 -0.676 0.000 0.810 97 E CB 0.175 29.591 29.700 -0.472 0.000 0.738 97 E HN 0.781 nan 8.360 nan 0.000 0.467 98 E N 0.518 120.581 120.200 -0.228 0.000 2.358 98 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 98 E C -0.051 176.492 176.600 -0.095 0.000 1.010 98 E CA 0.380 56.708 56.400 -0.121 0.000 0.856 98 E CB 0.197 29.860 29.700 -0.061 0.000 0.795 98 E HN 0.281 nan 8.360 nan 0.000 0.504 99 D N 0.893 121.243 120.400 -0.083 0.000 2.278 99 D HA 0.072 4.712 4.640 -0.000 0.000 0.245 99 D C 0.752 177.101 176.300 0.082 0.000 1.052 99 D CA -0.266 53.724 54.000 -0.017 0.000 0.834 99 D CB 2.254 43.043 40.800 -0.019 0.000 1.194 99 D HN -0.184 nan 8.370 nan 0.000 0.481 100 K N 2.092 122.525 120.400 0.055 0.000 2.097 100 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 100 K C 0.042 176.756 176.600 0.190 0.000 1.049 100 K CA 1.381 57.738 56.287 0.117 0.000 0.933 100 K CB 0.089 32.613 32.500 0.040 0.000 0.717 100 K HN 0.361 nan 8.250 nan 0.000 0.442 101 N N -0.920 117.835 118.700 0.093 0.000 2.432 101 N HA 0.472 5.212 4.740 -0.000 0.000 0.292 101 N C -1.498 174.021 175.510 0.016 0.000 1.193 101 N CA -0.405 52.674 53.050 0.048 0.000 0.878 101 N CB 1.610 40.112 38.487 0.025 0.000 1.252 101 N HN 0.184 nan 8.380 nan 0.000 0.520 102 A N 0.828 123.638 122.820 -0.016 0.000 2.483 102 A HA 0.223 4.543 4.320 -0.000 0.000 0.238 102 A C -0.072 177.510 177.584 -0.004 0.000 1.070 102 A CA 0.060 52.082 52.037 -0.025 0.000 0.770 102 A CB -0.302 18.680 19.000 -0.030 0.000 1.008 102 A HN 0.609 nan 8.150 nan 0.000 0.497 103 I N 3.078 123.652 120.570 0.005 0.000 2.325 103 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 103 I C -0.441 175.688 176.117 0.020 0.000 1.019 103 I CA -0.386 60.925 61.300 0.018 0.000 1.302 103 I CB 0.910 38.931 38.000 0.035 0.000 1.401 103 I HN 0.381 nan 8.210 nan 0.000 0.485 104 I N 7.540 128.117 120.570 0.011 0.000 2.315 104 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 104 I C 0.352 176.472 176.117 0.006 0.000 1.006 104 I CA -0.574 60.731 61.300 0.009 0.000 1.265 104 I CB 1.050 39.052 38.000 0.003 0.000 1.387 104 I HN 0.147 nan 8.210 nan 0.000 0.475 105 V N 6.379 126.297 119.914 0.007 0.000 2.715 105 V HA 0.025 4.145 4.120 -0.000 0.000 0.299 105 V C 0.685 176.770 176.094 -0.015 0.000 1.054 105 V CA -0.630 61.665 62.300 -0.008 0.000 1.077 105 V CB 0.384 32.201 31.823 -0.011 0.000 0.972 105 V HN 0.663 nan 8.190 nan 0.000 0.484 106 E N 5.855 126.038 120.200 -0.028 0.000 2.481 106 E HA 0.032 4.382 4.350 -0.000 0.000 0.263 106 E C -1.683 174.908 176.600 -0.015 0.000 0.992 106 E CA -0.783 55.603 56.400 -0.023 0.000 0.938 106 E CB 0.040 29.718 29.700 -0.035 0.000 0.933 106 E HN 0.420 nan 8.360 nan 0.000 0.453 107 P HA -0.206 nan 4.420 nan 0.000 0.216 107 P C 0.407 177.727 177.300 0.034 0.000 1.150 107 P CA 1.318 64.427 63.100 0.016 0.000 0.843 107 P CB 0.246 31.955 31.700 0.016 0.000 0.787 108 E N -0.416 119.803 120.200 0.032 0.000 2.153 108 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 108 E C 1.380 178.040 176.600 0.099 0.000 0.988 108 E CA 1.092 57.537 56.400 0.075 0.000 0.811 108 E CB -0.476 29.261 29.700 0.062 0.000 0.746 108 E HN 0.322 nan 8.360 nan 0.000 0.466 109 K N 0.228 120.598 120.400 -0.049 0.000 2.372 109 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 109 K C 0.151 176.711 176.600 -0.067 0.000 1.022 109 K CA -0.261 55.877 56.287 -0.248 0.000 1.125 109 K CB 0.546 32.809 32.500 -0.395 0.000 0.855 109 K HN -0.076 nan 8.250 nan 0.000 0.524 110 R N 1.001 121.523 120.500 0.036 0.000 2.442 110 R HA 0.122 4.461 4.340 -0.000 0.000 0.291 110 R C 0.181 176.540 176.300 0.098 0.000 1.069 110 R CA 0.030 56.161 56.100 0.052 0.000 1.022 110 R CB 0.731 31.055 30.300 0.040 0.000 0.976 110 R HN 0.187 nan 8.270 nan 0.000 0.443 111 G N 1.371 110.228 108.800 0.095 0.000 3.175 111 G HA2 0.172 4.132 3.960 -0.000 0.000 0.255 111 G HA3 0.172 4.132 3.960 -0.000 0.000 0.255 111 G C -0.357 174.576 174.900 0.055 0.000 1.352 111 G CA -0.607 44.562 45.100 0.114 0.000 1.037 111 G HN 0.648 nan 8.290 nan 0.000 0.556 112 K N -1.345 119.054 120.400 -0.002 0.000 2.374 112 K HA 0.244 4.564 4.320 -0.000 0.000 0.196 112 K C -0.695 175.719 176.600 -0.311 0.000 1.023 112 K CA -0.059 56.116 56.287 -0.186 0.000 1.103 112 K CB 0.055 32.370 32.500 -0.309 0.000 0.848 112 K HN 0.327 nan 8.250 nan 0.000 0.528 113 Y N 1.009 121.338 120.300 0.048 0.000 2.320 113 Y HA 0.318 4.868 4.550 -0.000 0.000 0.324 113 Y C 0.011 175.959 175.900 0.080 0.000 1.190 113 Y CA -1.081 57.056 58.100 0.062 0.000 1.215 113 Y CB 1.668 40.154 38.460 0.044 0.000 1.221 113 Y HN -0.292 nan 8.280 nan 0.000 0.486 114 V N 4.118 124.194 119.914 0.270 0.000 2.384 114 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 114 V C -0.695 175.580 176.094 0.303 0.000 1.020 114 V CA -0.848 61.594 62.300 0.235 0.000 0.850 114 V CB 1.348 33.293 31.823 0.203 0.000 0.987 114 V HN 0.500 nan 8.190 nan 0.000 0.436 115 V N 3.732 123.805 119.914 0.266 0.000 2.487 115 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 115 V C -0.227 176.079 176.094 0.353 0.000 1.028 115 V CA -0.501 61.981 62.300 0.303 0.000 0.860 115 V CB 1.744 33.723 31.823 0.259 0.000 0.991 115 V HN 0.957 nan 8.190 nan 0.000 0.427 116 C N 6.099 125.619 119.300 0.367 0.000 2.329 116 C HA 0.908 5.368 4.460 -0.000 0.000 0.329 116 C C -0.276 174.952 174.990 0.397 0.000 1.275 116 C CA -0.798 58.404 59.018 0.307 0.000 1.726 116 C CB -0.211 27.733 27.740 0.340 0.000 2.291 116 C HN 0.863 nan 8.230 nan 0.000 0.514 117 F N 0.168 120.201 119.950 0.139 0.000 2.668 117 F HA 0.660 5.187 4.527 -0.000 0.000 0.309 117 F C -1.155 174.617 175.800 -0.048 0.000 1.117 117 F CA -1.057 57.020 58.000 0.128 0.000 0.951 117 F CB 1.092 40.168 39.000 0.127 0.000 1.323 117 F HN 0.332 nan 8.300 nan 0.000 0.451 118 D N 3.392 123.932 120.400 0.234 0.000 2.453 118 D HA 0.365 5.005 4.640 -0.000 0.000 0.238 118 D C -1.900 174.587 176.300 0.312 0.000 1.088 118 D CA -2.458 51.613 54.000 0.118 0.000 0.854 118 D CB 2.306 43.236 40.800 0.216 0.000 1.076 118 D HN 0.311 nan 8.370 nan 0.000 0.533 119 P HA -0.054 nan 4.420 nan 0.000 0.218 119 P C 0.490 177.935 177.300 0.242 0.000 1.149 119 P CA 0.370 63.675 63.100 0.340 0.000 0.817 119 P CB 0.884 32.781 31.700 0.329 0.000 0.785 120 L N 0.248 121.586 121.223 0.192 0.000 2.457 120 L HA 0.359 4.699 4.340 -0.000 0.000 0.259 120 L C -0.972 175.983 176.870 0.142 0.000 1.377 120 L CA -0.828 54.121 54.840 0.181 0.000 0.887 120 L CB 0.539 42.677 42.059 0.132 0.000 1.085 120 L HN -0.293 nan 8.230 nan 0.000 0.509 121 D N 2.314 122.799 120.400 0.142 0.000 2.455 121 D HA 0.458 5.098 4.640 -0.000 0.000 0.241 121 D C 1.280 177.626 176.300 0.078 0.000 1.138 121 D CA 1.526 55.587 54.000 0.102 0.000 0.877 121 D CB 0.924 41.769 40.800 0.074 0.000 1.187 121 D HN 0.789 nan 8.370 nan 0.000 0.451 122 G N 2.298 111.137 108.800 0.066 0.000 2.131 122 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.223 122 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.223 122 G C 1.219 176.156 174.900 0.061 0.000 0.990 122 G CA 0.362 45.493 45.100 0.053 0.000 0.671 122 G HN 0.492 nan 8.290 nan 0.000 0.521 123 S N 0.151 115.892 115.700 0.068 0.000 2.462 123 S HA -0.109 4.361 4.470 -0.000 0.000 0.243 123 S C 2.421 177.053 174.600 0.054 0.000 1.003 123 S CA 1.912 60.149 58.200 0.061 0.000 0.970 123 S CB -0.149 63.086 63.200 0.058 0.000 0.762 123 S HN 1.485 nan 8.310 nan 0.000 0.510 124 S N 0.953 116.688 115.700 0.059 0.000 2.562 124 S HA 0.150 4.620 4.470 -0.000 0.000 0.221 124 S C 1.297 175.928 174.600 0.052 0.000 0.975 124 S CA 0.176 58.410 58.200 0.058 0.000 0.918 124 S CB -0.076 63.168 63.200 0.073 0.000 0.772 124 S HN 0.356 nan 8.310 nan 0.000 0.531 125 N N 0.942 119.671 118.700 0.048 0.000 2.282 125 N HA 0.325 5.065 4.740 -0.000 0.000 0.185 125 N C 1.361 176.895 175.510 0.039 0.000 1.099 125 N CA 0.187 53.261 53.050 0.039 0.000 0.878 125 N CB -0.091 38.414 38.487 0.029 0.000 0.993 125 N HN 0.425 nan 8.380 nan 0.000 0.481 126 I N 1.320 121.916 120.570 0.043 0.000 2.113 126 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 126 I C 1.218 177.356 176.117 0.036 0.000 1.064 126 I CA 1.474 62.799 61.300 0.041 0.000 1.320 126 I CB -0.103 37.922 38.000 0.041 0.000 1.028 126 I HN -0.017 nan 8.210 nan 0.000 0.406 127 D N -0.041 120.380 120.400 0.035 0.000 2.312 127 D HA -0.091 4.549 4.640 -0.000 0.000 0.211 127 D C 1.791 178.109 176.300 0.029 0.000 0.964 127 D CA 1.054 55.074 54.000 0.033 0.000 0.877 127 D CB -0.217 40.602 40.800 0.033 0.000 0.924 127 D HN 0.546 nan 8.370 nan 0.000 0.515 128 C N -0.735 118.582 119.300 0.029 0.000 2.855 128 C HA 0.451 4.911 4.460 -0.000 0.000 0.279 128 C C 1.259 176.263 174.990 0.023 0.000 1.270 128 C CA -0.599 58.434 59.018 0.025 0.000 1.702 128 C CB -1.323 26.432 27.740 0.026 0.000 1.949 128 C HN 0.312 nan 8.230 nan 0.000 0.618 129 L N -0.522 120.716 121.223 0.026 0.000 4.040 129 L HA -0.148 4.192 4.340 -0.000 0.000 0.410 129 L C 0.328 177.214 176.870 0.027 0.000 1.187 129 L CA -0.100 54.755 54.840 0.026 0.000 0.956 129 L CB -2.260 39.811 42.059 0.020 0.000 2.022 129 L HN 0.417 nan 8.230 nan 0.000 0.897 130 V N -0.166 119.764 119.914 0.027 0.000 2.953 130 V HA 0.238 4.358 4.120 -0.000 0.000 0.304 130 V C 1.289 177.400 176.094 0.028 0.000 1.073 130 V CA 0.045 62.357 62.300 0.020 0.000 1.064 130 V CB 1.867 33.696 31.823 0.011 0.000 1.047 130 V HN 0.334 nan 8.190 nan 0.000 0.478 131 S N 4.022 119.733 115.700 0.019 0.000 2.558 131 S HA 0.232 4.702 4.470 -0.000 0.000 0.293 131 S C -0.135 174.485 174.600 0.033 0.000 1.292 131 S CA 0.210 58.426 58.200 0.027 0.000 1.063 131 S CB -0.332 62.861 63.200 -0.011 0.000 0.831 131 S HN 0.545 nan 8.310 nan 0.000 0.499 132 I N -1.025 119.599 120.570 0.089 0.000 3.264 132 I HA 1.042 5.212 4.170 -0.000 0.000 0.315 132 I C 0.164 176.368 176.117 0.143 0.000 1.154 132 I CA -1.250 60.119 61.300 0.115 0.000 0.962 132 I CB 2.107 40.200 38.000 0.155 0.000 1.265 132 I HN 0.677 nan 8.210 nan 0.000 0.463 133 G N 0.237 109.117 108.800 0.134 0.000 2.548 133 G HA2 0.589 4.549 3.960 -0.000 0.000 0.301 133 G HA3 0.589 4.549 3.960 -0.000 0.000 0.301 133 G C -1.769 173.207 174.900 0.127 0.000 1.349 133 G CA -0.517 44.552 45.100 -0.051 0.000 0.792 133 G HN 0.650 nan 8.290 nan 0.000 0.481 134 T N 0.695 115.299 114.554 0.083 0.000 2.807 134 T HA 0.645 4.995 4.350 -0.000 0.000 0.279 134 T C -0.289 174.555 174.700 0.240 0.000 0.993 134 T CA -0.111 62.128 62.100 0.231 0.000 0.970 134 T CB 1.148 70.192 68.868 0.294 0.000 0.950 134 T HN 0.424 nan 8.240 nan 0.000 0.441 135 I N 4.108 124.838 120.570 0.267 0.000 2.530 135 I HA 0.680 4.850 4.170 -0.000 0.000 0.297 135 I C -0.817 175.496 176.117 0.326 0.000 1.011 135 I CA -1.148 60.280 61.300 0.213 0.000 1.107 135 I CB 1.499 39.591 38.000 0.154 0.000 1.285 135 I HN 0.641 nan 8.210 nan 0.000 0.436 136 F N 2.528 122.576 119.950 0.165 0.000 2.613 136 F HA 0.948 5.475 4.527 -0.000 0.000 0.310 136 F C -0.352 175.498 175.800 0.083 0.000 1.085 136 F CA -0.971 57.122 58.000 0.155 0.000 0.945 136 F CB 1.697 40.740 39.000 0.071 0.000 1.298 136 F HN 0.411 nan 8.300 nan 0.000 0.455 137 G N 2.110 111.066 108.800 0.261 0.000 2.719 137 G HA2 0.675 4.635 3.960 -0.000 0.000 0.298 137 G HA3 0.675 4.635 3.960 -0.000 0.000 0.298 137 G C -1.966 172.945 174.900 0.019 0.000 1.433 137 G CA -0.872 44.240 45.100 0.021 0.000 1.034 137 G HN 0.782 nan 8.290 nan 0.000 0.517 138 I N 1.432 121.900 120.570 -0.169 0.000 2.465 138 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 138 I C -1.037 174.909 176.117 -0.285 0.000 1.014 138 I CA -0.830 60.422 61.300 -0.081 0.000 1.093 138 I CB 1.904 39.891 38.000 -0.022 0.000 1.267 138 I HN 0.405 nan 8.210 nan 0.000 0.431 139 Y N 3.893 124.284 120.300 0.151 0.000 2.524 139 Y HA 0.561 5.111 4.550 -0.000 0.000 0.344 139 Y C 0.091 176.083 175.900 0.154 0.000 1.012 139 Y CA -0.876 57.295 58.100 0.118 0.000 1.068 139 Y CB 1.660 40.154 38.460 0.057 0.000 1.249 139 Y HN 0.433 nan 8.280 nan 0.000 0.468 140 R N 2.289 122.919 120.500 0.216 0.000 2.297 140 R HA 0.259 4.599 4.340 -0.000 0.000 0.308 140 R C -0.409 175.870 176.300 -0.035 0.000 1.029 140 R CA -0.759 55.292 56.100 -0.082 0.000 0.929 140 R CB 0.652 30.898 30.300 -0.090 0.000 1.046 140 R HN 0.702 nan 8.270 nan 0.000 0.461 141 K N 2.935 123.270 120.400 -0.109 0.000 2.524 141 K HA -0.150 4.170 4.320 -0.000 0.000 0.279 141 K C 0.232 176.802 176.600 -0.051 0.000 0.993 141 K CA 0.589 56.841 56.287 -0.059 0.000 1.030 141 K CB 0.482 32.941 32.500 -0.069 0.000 0.891 141 K HN 0.710 nan 8.250 nan 0.000 0.488 142 N N 0.719 119.399 118.700 -0.034 0.000 2.305 142 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 142 N C -0.126 175.367 175.510 -0.027 0.000 1.019 142 N CA 0.461 53.495 53.050 -0.027 0.000 0.869 142 N CB 0.258 38.725 38.487 -0.034 0.000 1.000 142 N HN 0.702 nan 8.380 nan 0.000 0.431 143 S N -1.312 114.371 115.700 -0.030 0.000 2.767 143 S HA 0.267 4.737 4.470 -0.000 0.000 0.300 143 S C 0.774 175.360 174.600 -0.024 0.000 1.123 143 S CA -0.564 57.622 58.200 -0.024 0.000 0.992 143 S CB 1.429 64.614 63.200 -0.024 0.000 1.138 143 S HN 0.192 nan 8.310 nan 0.000 0.550 144 T N -2.235 112.308 114.554 -0.019 0.000 3.069 144 T HA 0.210 4.560 4.350 -0.000 0.000 0.252 144 T C -0.114 174.578 174.700 -0.014 0.000 1.053 144 T CA -0.094 61.996 62.100 -0.016 0.000 0.964 144 T CB -0.882 67.978 68.868 -0.013 0.000 1.005 144 T HN 0.732 nan 8.240 nan 0.000 0.532 145 D N 1.052 121.444 120.400 -0.014 0.000 2.377 145 D HA 0.190 4.830 4.640 -0.000 0.000 0.245 145 D C 0.202 176.495 176.300 -0.012 0.000 1.196 145 D CA -0.760 53.232 54.000 -0.012 0.000 0.962 145 D CB 0.347 41.139 40.800 -0.013 0.000 1.127 145 D HN -0.078 nan 8.370 nan 0.000 0.471 146 E N 0.768 120.963 120.200 -0.009 0.000 2.608 146 E HA 0.009 4.359 4.350 -0.000 0.000 0.259 146 E C -1.922 174.672 176.600 -0.009 0.000 0.951 146 E CA -0.845 55.550 56.400 -0.007 0.000 0.945 146 E CB 0.117 29.813 29.700 -0.006 0.000 0.916 146 E HN 0.337 nan 8.360 nan 0.000 0.477 147 P HA -0.037 nan 4.420 nan 0.000 0.265 147 P C -0.578 176.716 177.300 -0.009 0.000 1.193 147 P CA 0.230 63.325 63.100 -0.008 0.000 0.765 147 P CB 0.704 32.404 31.700 -0.001 0.000 0.823 148 S N 0.646 116.338 115.700 -0.014 0.000 2.819 148 S HA 0.261 4.731 4.470 -0.000 0.000 0.299 148 S C 1.134 175.721 174.600 -0.023 0.000 1.192 148 S CA -0.602 57.588 58.200 -0.016 0.000 0.847 148 S CB 1.045 64.235 63.200 -0.018 0.000 1.224 148 S HN 0.450 nan 8.310 nan 0.000 0.537 149 E N 1.116 121.300 120.200 -0.027 0.000 2.204 149 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 149 E C 1.594 178.162 176.600 -0.053 0.000 0.990 149 E CA 1.385 57.761 56.400 -0.040 0.000 0.821 149 E CB -0.611 29.064 29.700 -0.042 0.000 0.750 149 E HN 0.746 nan 8.360 nan 0.000 0.477 150 K N 0.765 121.136 120.400 -0.049 0.000 2.280 150 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 150 K C 1.237 177.792 176.600 -0.076 0.000 1.047 150 K CA 1.508 57.759 56.287 -0.060 0.000 0.942 150 K CB 0.023 32.495 32.500 -0.047 0.000 0.739 150 K HN 0.027 nan 8.250 nan 0.000 0.457 151 D N 1.501 121.862 120.400 -0.066 0.000 2.264 151 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 151 D C 1.568 177.794 176.300 -0.123 0.000 0.966 151 D CA 1.312 55.267 54.000 -0.075 0.000 0.864 151 D CB 0.135 40.911 40.800 -0.040 0.000 0.933 151 D HN 0.491 nan 8.370 nan 0.000 0.499 152 A N 0.134 122.884 122.820 -0.116 0.000 2.251 152 A HA 0.125 4.445 4.320 -0.000 0.000 0.209 152 A C 1.551 178.997 177.584 -0.230 0.000 1.187 152 A CA -0.084 51.859 52.037 -0.156 0.000 0.823 152 A CB -0.166 18.794 19.000 -0.066 0.000 0.846 152 A HN 0.144 nan 8.150 nan 0.000 0.486 153 L N 0.710 121.814 121.223 -0.200 0.000 2.928 153 L HA 0.150 4.490 4.340 -0.000 0.000 0.236 153 L C -0.043 176.702 176.870 -0.208 0.000 1.290 153 L CA -0.188 54.545 54.840 -0.178 0.000 1.099 153 L CB -0.308 41.684 42.059 -0.113 0.000 1.437 153 L HN 0.432 nan 8.230 nan 0.000 0.493 154 Q N 1.632 121.218 119.800 -0.357 0.000 2.259 154 Q HA 0.332 4.672 4.340 -0.000 0.000 0.246 154 Q C -2.136 173.743 176.000 -0.202 0.000 0.920 154 Q CA -2.071 53.552 55.803 -0.300 0.000 0.895 154 Q CB 0.871 29.367 28.738 -0.403 0.000 1.220 154 Q HN 0.009 nan 8.270 nan 0.000 0.439 155 P HA -0.077 nan 4.420 nan 0.000 0.269 155 P C 0.344 177.740 177.300 0.159 0.000 1.215 155 P CA 0.163 63.283 63.100 0.033 0.000 0.780 155 P CB 0.591 32.314 31.700 0.038 0.000 0.898 156 G N 2.120 111.031 108.800 0.184 0.000 2.462 156 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 156 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 156 G C 1.641 176.677 174.900 0.226 0.000 1.121 156 G CA 0.377 45.625 45.100 0.248 0.000 0.758 156 G HN 0.403 nan 8.290 nan 0.000 0.559 157 R N 0.848 121.460 120.500 0.188 0.000 2.211 157 R HA -0.055 4.285 4.340 -0.000 0.000 0.240 157 R C 1.629 178.040 176.300 0.185 0.000 1.144 157 R CA 1.254 57.460 56.100 0.176 0.000 0.992 157 R CB -0.360 30.010 30.300 0.118 0.000 0.869 157 R HN 0.296 nan 8.270 nan 0.000 0.462 158 N N -0.413 118.421 118.700 0.223 0.000 2.398 158 N HA 0.048 4.788 4.740 -0.000 0.000 0.188 158 N C -0.309 175.299 175.510 0.163 0.000 1.122 158 N CA 0.111 53.299 53.050 0.230 0.000 0.866 158 N CB 0.042 38.699 38.487 0.282 0.000 0.970 158 N HN 0.170 nan 8.380 nan 0.000 0.462 159 L N 0.575 121.763 121.223 -0.058 0.000 2.559 159 L HA -0.058 4.282 4.340 -0.000 0.000 0.282 159 L C 1.371 178.028 176.870 -0.354 0.000 1.232 159 L CA -0.151 54.344 54.840 -0.574 0.000 0.885 159 L CB 0.758 42.265 42.059 -0.920 0.000 1.131 159 L HN -0.055 nan 8.230 nan 0.000 0.498 160 V N 2.499 122.241 119.914 -0.286 0.000 2.992 160 V HA 0.225 4.345 4.120 -0.000 0.000 0.250 160 V C 0.676 176.689 176.094 -0.135 0.000 1.090 160 V CA 1.110 63.356 62.300 -0.091 0.000 1.101 160 V CB 0.029 31.886 31.823 0.057 0.000 0.743 160 V HN 0.863 nan 8.190 nan 0.000 0.468 161 A N -0.859 121.785 122.820 -0.293 0.000 2.594 161 A HA 0.903 5.223 4.320 -0.000 0.000 0.296 161 A C -0.964 176.465 177.584 -0.260 0.000 1.061 161 A CA 0.180 52.114 52.037 -0.171 0.000 0.689 161 A CB 1.472 20.471 19.000 -0.002 0.000 1.280 161 A HN 0.748 nan 8.150 nan 0.000 0.406 162 A N -0.183 122.534 122.820 -0.172 0.000 2.599 162 A HA 1.071 5.391 4.320 -0.000 0.000 0.290 162 A C 0.027 177.335 177.584 -0.460 0.000 1.101 162 A CA 0.156 52.010 52.037 -0.306 0.000 0.674 162 A CB 0.950 19.764 19.000 -0.311 0.000 1.277 162 A HN 2.829 nan 8.150 nan 0.000 0.419 163 G N -1.393 106.787 108.800 -1.033 0.000 2.367 163 G HA2 0.663 4.623 3.960 -0.000 0.000 0.272 163 G HA3 0.663 4.623 3.960 -0.000 0.000 0.272 163 G C -1.473 172.868 174.900 -0.932 0.000 1.271 163 G CA 0.549 45.121 45.100 -0.880 0.000 0.893 163 G HN 2.349 nan 8.290 nan 0.000 0.485 164 Y N -2.518 117.514 120.300 -0.448 0.000 2.641 164 Y HA 0.838 5.388 4.550 -0.000 0.000 0.333 164 Y C -0.384 175.487 175.900 -0.048 0.000 1.174 164 Y CA -1.328 56.661 58.100 -0.185 0.000 1.057 164 Y CB 1.044 39.402 38.460 -0.169 0.000 1.322 164 Y HN 1.550 nan 8.280 nan 0.000 0.457 165 A N 2.197 125.098 122.820 0.135 0.000 2.318 165 A HA 0.718 5.038 4.320 -0.000 0.000 0.324 165 A C -1.867 175.526 177.584 -0.319 0.000 1.170 165 A CA -0.698 51.280 52.037 -0.099 0.000 0.810 165 A CB 1.190 20.105 19.000 -0.142 0.000 1.198 165 A HN 0.905 nan 8.150 nan 0.000 0.484 166 L N 2.871 123.926 121.223 -0.281 0.000 2.287 166 L HA 0.610 4.950 4.340 -0.000 0.000 0.287 166 L C -1.519 175.133 176.870 -0.365 0.000 1.022 166 L CA -0.280 54.363 54.840 -0.327 0.000 0.814 166 L CB 0.591 42.522 42.059 -0.213 0.000 1.217 166 L HN 0.570 nan 8.230 nan 0.000 0.420 167 Y N 5.408 125.728 120.300 0.033 0.000 2.821 167 Y HA 0.612 5.162 4.550 -0.000 0.000 0.331 167 Y C 0.939 176.844 175.900 0.009 0.000 1.251 167 Y CA -0.288 57.830 58.100 0.029 0.000 1.494 167 Y CB 0.191 38.672 38.460 0.036 0.000 1.493 167 Y HN 0.715 nan 8.280 nan 0.000 0.496 168 G N 0.344 109.190 108.800 0.076 0.000 3.134 168 G HA2 0.166 4.126 3.960 -0.000 0.000 0.158 168 G HA3 0.166 4.126 3.960 -0.000 0.000 0.158 168 G C 1.080 176.011 174.900 0.051 0.000 1.334 168 G CA 0.000 45.125 45.100 0.042 0.000 1.001 168 G HN 0.386 nan 8.290 nan 0.000 0.600 169 S N -0.562 115.161 115.700 0.037 0.000 2.399 169 S HA 0.295 4.765 4.470 -0.000 0.000 0.231 169 S C 1.028 175.654 174.600 0.042 0.000 1.022 169 S CA 1.261 59.484 58.200 0.039 0.000 0.983 169 S CB -0.329 62.894 63.200 0.037 0.000 0.803 169 S HN 1.289 nan 8.310 nan 0.000 0.480 170 A N 0.242 123.089 122.820 0.044 0.000 2.485 170 A HA 0.709 5.029 4.320 -0.000 0.000 0.292 170 A C -0.485 177.135 177.584 0.060 0.000 1.147 170 A CA -0.722 51.343 52.037 0.048 0.000 0.750 170 A CB 1.153 20.177 19.000 0.040 0.000 1.331 170 A HN 0.153 nan 8.150 nan 0.000 0.419 171 T N 1.667 116.271 114.554 0.083 0.000 2.767 171 T HA 0.557 4.907 4.350 -0.000 0.000 0.288 171 T C -0.315 174.454 174.700 0.115 0.000 0.963 171 T CA 0.155 62.329 62.100 0.123 0.000 1.019 171 T CB 0.363 69.365 68.868 0.223 0.000 0.923 171 T HN 0.610 nan 8.240 nan 0.000 0.468 172 M N 4.518 124.155 119.600 0.062 0.000 2.393 172 M HA 0.606 5.086 4.480 -0.000 0.000 0.299 172 M C -1.897 174.428 176.300 0.041 0.000 1.103 172 M CA -0.961 54.385 55.300 0.076 0.000 0.910 172 M CB 1.734 34.303 32.600 -0.052 0.000 1.659 172 M HN 0.529 nan 8.290 nan 0.000 0.445 173 L N 5.718 126.996 121.223 0.091 0.000 2.287 173 L HA 0.647 4.987 4.340 -0.000 0.000 0.287 173 L C -1.521 175.295 176.870 -0.089 0.000 1.022 173 L CA -0.664 54.119 54.840 -0.095 0.000 0.814 173 L CB 1.473 43.273 42.059 -0.431 0.000 1.217 173 L HN 0.580 nan 8.230 nan 0.000 0.420 174 V N 6.176 125.889 119.914 -0.334 0.000 2.370 174 V HA 0.383 4.503 4.120 -0.000 0.000 0.283 174 V C -0.394 175.519 176.094 -0.301 0.000 1.023 174 V CA -0.538 61.525 62.300 -0.396 0.000 0.857 174 V CB 1.582 32.912 31.823 -0.821 0.000 0.985 174 V HN 0.539 nan 8.190 nan 0.000 0.443 175 L N 5.451 126.637 121.223 -0.061 0.000 2.349 175 L HA 0.917 5.257 4.340 -0.000 0.000 0.278 175 L C -0.008 176.902 176.870 0.067 0.000 0.996 175 L CA -0.243 54.620 54.840 0.038 0.000 0.825 175 L CB 1.448 43.578 42.059 0.119 0.000 1.243 175 L HN 0.691 nan 8.230 nan 0.000 0.412 176 A N 6.513 129.387 122.820 0.090 0.000 2.318 176 A HA 0.895 5.215 4.320 -0.000 0.000 0.324 176 A C -0.584 177.196 177.584 0.326 0.000 1.170 176 A CA -0.550 51.589 52.037 0.170 0.000 0.810 176 A CB 0.882 19.990 19.000 0.180 0.000 1.198 176 A HN 0.825 nan 8.150 nan 0.000 0.484 177 M N 1.452 121.219 119.600 0.278 0.000 2.812 177 M HA 0.265 4.745 4.480 -0.000 0.000 0.285 177 M C 1.205 177.644 176.300 0.231 0.000 1.216 177 M CA -0.785 54.694 55.300 0.298 0.000 0.749 177 M CB 1.498 34.221 32.600 0.205 0.000 1.756 177 M HN 0.373 nan 8.290 nan 0.000 0.439 178 V N 0.742 120.776 119.914 0.200 0.000 2.278 178 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 178 V C 1.376 177.504 176.094 0.058 0.000 1.062 178 V CA 2.005 64.382 62.300 0.127 0.000 1.038 178 V CB -1.084 30.797 31.823 0.096 0.000 0.646 178 V HN 0.736 nan 8.190 nan 0.000 0.447 179 N N 0.595 119.336 118.700 0.068 0.000 2.398 179 N HA 0.322 5.062 4.740 -0.000 0.000 0.188 179 N C 0.687 176.223 175.510 0.043 0.000 1.122 179 N CA 1.083 54.162 53.050 0.048 0.000 0.866 179 N CB 1.029 39.549 38.487 0.055 0.000 0.970 179 N HN 0.682 nan 8.380 nan 0.000 0.462 180 G N -0.983 107.842 108.800 0.041 0.000 2.357 180 G HA2 0.089 4.049 3.960 -0.000 0.000 0.289 180 G HA3 0.089 4.049 3.960 -0.000 0.000 0.289 180 G C -1.919 173.003 174.900 0.037 0.000 1.302 180 G CA -0.794 44.316 45.100 0.017 0.000 0.936 180 G HN -0.080 nan 8.290 nan 0.000 0.513 181 V N 0.788 120.703 119.914 0.003 0.000 2.495 181 V HA 0.678 4.798 4.120 -0.000 0.000 0.298 181 V C -0.159 175.900 176.094 -0.058 0.000 1.031 181 V CA -0.808 61.483 62.300 -0.014 0.000 0.871 181 V CB 1.611 33.412 31.823 -0.037 0.000 0.988 181 V HN 0.734 nan 8.190 nan 0.000 0.432 182 N N 2.004 120.644 118.700 -0.099 0.000 2.229 182 N HA 0.666 5.406 4.740 -0.000 0.000 0.298 182 N C -1.374 173.936 175.510 -0.335 0.000 1.114 182 N CA -0.467 52.402 53.050 -0.302 0.000 0.776 182 N CB 1.958 40.125 38.487 -0.533 0.000 1.501 182 N HN 0.621 nan 8.380 nan 0.000 0.474 183 C N 1.683 120.715 119.300 -0.446 0.000 2.351 183 C HA 0.574 5.034 4.460 -0.000 0.000 0.326 183 C C -1.025 173.713 174.990 -0.420 0.000 1.272 183 C CA -0.810 58.049 59.018 -0.264 0.000 1.650 183 C CB -1.075 26.612 27.740 -0.087 0.000 2.257 183 C HN 0.592 nan 8.230 nan 0.000 0.505 184 F N 2.842 122.749 119.950 -0.073 0.000 2.477 184 F HA 0.533 5.060 4.527 -0.000 0.000 0.335 184 F C 0.195 176.077 175.800 0.136 0.000 1.130 184 F CA -0.809 57.199 58.000 0.014 0.000 0.948 184 F CB 1.258 40.261 39.000 0.004 0.000 1.154 184 F HN 0.412 nan 8.300 nan 0.000 0.439 185 M N 4.466 124.220 119.600 0.257 0.000 2.146 185 M HA 0.397 4.877 4.480 -0.000 0.000 0.357 185 M C -0.977 175.426 176.300 0.170 0.000 1.261 185 M CA -0.753 54.658 55.300 0.186 0.000 1.106 185 M CB 0.684 33.339 32.600 0.090 0.000 1.612 185 M HN 0.537 nan 8.290 nan 0.000 0.470 186 L N 5.467 126.743 121.223 0.088 0.000 2.418 186 L HA 0.246 4.586 4.340 -0.000 0.000 0.274 186 L C -0.625 176.153 176.870 -0.154 0.000 1.135 186 L CA 0.622 55.294 54.840 -0.279 0.000 0.870 186 L CB 0.127 41.959 42.059 -0.378 0.000 1.154 186 L HN 0.658 nan 8.230 nan 0.000 0.462 187 D N 7.455 127.752 120.400 -0.172 0.000 2.456 187 D HA 0.284 4.924 4.640 -0.000 0.000 0.219 187 D C -1.932 174.293 176.300 -0.125 0.000 1.126 187 D CA -2.044 51.897 54.000 -0.098 0.000 0.890 187 D CB 1.514 42.278 40.800 -0.060 0.000 1.025 187 D HN 0.400 nan 8.370 nan 0.000 0.511 188 P HA 0.013 nan 4.420 nan 0.000 0.233 188 P C 0.986 178.247 177.300 -0.064 0.000 1.167 188 P CA 0.335 63.380 63.100 -0.091 0.000 0.770 188 P CB 0.260 31.924 31.700 -0.061 0.000 0.837 189 A N 0.688 123.478 122.820 -0.050 0.000 1.969 189 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 189 A C 1.921 179.482 177.584 -0.039 0.000 1.169 189 A CA 1.527 53.542 52.037 -0.036 0.000 0.635 189 A CB -1.134 17.852 19.000 -0.025 0.000 0.810 189 A HN 0.394 nan 8.150 nan 0.000 0.445 190 I N -5.995 114.545 120.570 -0.051 0.000 4.225 190 I HA 0.501 4.671 4.170 -0.000 0.000 0.327 190 I C 0.933 177.010 176.117 -0.066 0.000 1.422 190 I CA 0.248 61.520 61.300 -0.045 0.000 1.150 190 I CB 0.048 38.029 38.000 -0.031 0.000 1.192 190 I HN 0.280 nan 8.210 nan 0.000 0.440 191 G N 2.120 110.856 108.800 -0.107 0.000 2.338 191 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.296 191 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.296 191 G C -0.350 174.453 174.900 -0.162 0.000 1.040 191 G CA 0.298 45.308 45.100 -0.150 0.000 1.004 191 G HN 0.577 nan 8.290 nan 0.000 0.509 192 E N -1.047 119.037 120.200 -0.194 0.000 2.293 192 E HA 0.580 4.930 4.350 -0.000 0.000 0.270 192 E C -0.514 175.967 176.600 -0.199 0.000 0.879 192 E CA -0.832 55.502 56.400 -0.109 0.000 0.756 192 E CB 1.314 31.006 29.700 -0.013 0.000 1.208 192 E HN 0.107 nan 8.360 nan 0.000 0.428 193 F N 1.937 121.898 119.950 0.018 0.000 2.410 193 F HA 0.322 4.849 4.527 -0.000 0.000 0.349 193 F C 0.526 176.418 175.800 0.153 0.000 1.117 193 F CA -0.666 57.372 58.000 0.064 0.000 1.104 193 F CB 0.766 39.769 39.000 0.005 0.000 1.122 193 F HN 0.156 nan 8.300 nan 0.000 0.483 194 I N 4.596 125.356 120.570 0.316 0.000 2.377 194 I HA 0.193 4.363 4.170 -0.000 0.000 0.293 194 I C -0.307 175.944 176.117 0.224 0.000 0.987 194 I CA -1.066 60.380 61.300 0.244 0.000 1.185 194 I CB 1.378 39.446 38.000 0.113 0.000 1.341 194 I HN 0.368 nan 8.210 nan 0.000 0.455 195 L N 8.384 129.692 121.223 0.142 0.000 2.477 195 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 195 L C 0.757 177.510 176.870 -0.195 0.000 1.157 195 L CA 0.644 55.304 54.840 -0.300 0.000 0.889 195 L CB 0.569 42.440 42.059 -0.314 0.000 1.158 195 L HN 0.530 nan 8.230 nan 0.000 0.473 196 V N -0.069 119.702 119.914 -0.239 0.000 3.562 196 V HA 0.497 4.616 4.120 -0.000 0.000 0.270 196 V C 0.005 176.019 176.094 -0.133 0.000 1.418 196 V CA 0.078 62.306 62.300 -0.121 0.000 1.033 196 V CB 0.571 32.366 31.823 -0.048 0.000 0.820 196 V HN 0.720 nan 8.190 nan 0.000 0.441 197 D N 1.208 121.482 120.400 -0.210 0.000 2.602 197 D HA 0.453 5.093 4.640 -0.000 0.000 0.245 197 D C -0.670 175.497 176.300 -0.220 0.000 1.325 197 D CA -0.209 53.697 54.000 -0.157 0.000 0.952 197 D CB 2.070 42.810 40.800 -0.100 0.000 1.317 197 D HN 0.322 nan 8.370 nan 0.000 0.577 198 R N 2.504 122.908 120.500 -0.160 0.000 2.407 198 R HA 0.385 4.725 4.340 -0.000 0.000 0.303 198 R C 0.207 176.455 176.300 -0.086 0.000 0.981 198 R CA -0.859 55.152 56.100 -0.148 0.000 0.905 198 R CB 0.752 30.997 30.300 -0.092 0.000 1.099 198 R HN 0.329 nan 8.270 nan 0.000 0.459 199 N N 0.942 119.602 118.700 -0.067 0.000 2.686 199 N HA -0.166 4.574 4.740 -0.000 0.000 0.261 199 N C -0.952 174.536 175.510 -0.037 0.000 1.001 199 N CA 0.321 53.353 53.050 -0.029 0.000 0.764 199 N CB -0.521 37.963 38.487 -0.005 0.000 0.898 199 N HN 0.338 nan 8.380 nan 0.000 0.544 200 V N 1.549 121.433 119.914 -0.051 0.000 2.740 200 V HA 0.154 4.274 4.120 -0.000 0.000 0.303 200 V C 0.743 176.819 176.094 -0.030 0.000 1.054 200 V CA 0.294 62.568 62.300 -0.043 0.000 1.106 200 V CB 1.238 33.031 31.823 -0.050 0.000 0.957 200 V HN 0.191 nan 8.190 nan 0.000 0.486 201 K N 4.336 124.722 120.400 -0.023 0.000 2.427 201 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 201 K C -0.562 176.032 176.600 -0.009 0.000 0.931 201 K CA -0.678 55.599 56.287 -0.016 0.000 0.793 201 K CB 2.809 35.301 32.500 -0.013 0.000 1.211 201 K HN 0.612 nan 8.250 nan 0.000 0.426 202 I N 1.578 122.147 120.570 -0.003 0.000 2.720 202 I HA 0.082 4.252 4.170 -0.000 0.000 0.287 202 I C 0.321 176.446 176.117 0.013 0.000 1.090 202 I CA -0.271 61.034 61.300 0.008 0.000 1.384 202 I CB 0.692 38.702 38.000 0.016 0.000 1.420 202 I HN 0.368 nan 8.210 nan 0.000 0.575 203 K N 5.014 125.425 120.400 0.019 0.000 2.414 203 K HA 0.010 4.330 4.320 -0.000 0.000 0.272 203 K C 0.842 177.459 176.600 0.029 0.000 0.993 203 K CA -0.384 55.914 56.287 0.018 0.000 0.964 203 K CB 0.578 33.089 32.500 0.018 0.000 0.925 203 K HN 0.462 nan 8.250 nan 0.000 0.487 204 K N 1.733 122.148 120.400 0.026 0.000 2.147 204 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 204 K C 0.493 177.126 176.600 0.056 0.000 1.049 204 K CA 1.345 57.654 56.287 0.036 0.000 0.936 204 K CB 0.064 32.582 32.500 0.030 0.000 0.722 204 K HN 0.407 nan 8.250 nan 0.000 0.446 205 K N 0.049 120.482 120.400 0.055 0.000 2.482 205 K HA 0.357 4.677 4.320 -0.000 0.000 0.251 205 K C -0.431 176.199 176.600 0.050 0.000 0.936 205 K CA -0.346 55.989 56.287 0.080 0.000 0.791 205 K CB 1.994 34.542 32.500 0.081 0.000 1.213 205 K HN 0.079 nan 8.250 nan 0.000 0.428 206 G N 0.093 108.934 108.800 0.070 0.000 2.828 206 G HA2 0.347 4.307 3.960 -0.000 0.000 0.244 206 G HA3 0.347 4.307 3.960 -0.000 0.000 0.244 206 G C -0.105 174.629 174.900 -0.277 0.000 1.365 206 G CA -0.410 44.678 45.100 -0.019 0.000 1.041 206 G HN 0.568 nan 8.290 nan 0.000 0.560 207 S N -1.539 113.915 115.700 -0.411 0.000 3.101 207 S HA 0.428 4.898 4.470 -0.000 0.000 0.252 207 S C -0.192 174.136 174.600 -0.454 0.000 0.920 207 S CA -0.320 57.342 58.200 -0.897 0.000 1.158 207 S CB -0.326 62.592 63.200 -0.469 0.000 1.125 207 S HN 0.354 nan 8.310 nan 0.000 0.608 208 I N 2.737 123.271 120.570 -0.061 0.000 2.533 208 I HA 0.531 4.701 4.170 -0.000 0.000 0.290 208 I C -1.193 175.162 176.117 0.396 0.000 1.056 208 I CA -1.246 60.159 61.300 0.175 0.000 1.057 208 I CB 2.098 40.165 38.000 0.112 0.000 1.240 208 I HN 0.413 nan 8.210 nan 0.000 0.423 209 Y N 3.648 124.126 120.300 0.297 0.000 2.429 209 Y HA 0.784 5.334 4.550 -0.000 0.000 0.342 209 Y C -0.525 175.495 175.900 0.200 0.000 1.004 209 Y CA -1.400 56.856 58.100 0.260 0.000 1.075 209 Y CB 1.754 40.339 38.460 0.210 0.000 1.214 209 Y HN 0.393 nan 8.280 nan 0.000 0.455 210 S N 5.628 121.431 115.700 0.171 0.000 2.756 210 S HA 0.759 5.229 4.470 -0.000 0.000 0.303 210 S C -1.435 173.233 174.600 0.114 0.000 1.135 210 S CA -0.527 57.781 58.200 0.181 0.000 1.066 210 S CB 0.051 63.493 63.200 0.402 0.000 1.008 210 S HN 0.856 nan 8.310 nan 0.000 0.482 211 I N 3.898 124.420 120.570 -0.080 0.000 2.828 211 I HA 0.385 4.554 4.170 -0.000 0.000 0.295 211 I C -1.452 174.160 176.117 -0.843 0.000 1.459 211 I CA -0.670 60.377 61.300 -0.421 0.000 1.015 211 I CB 1.798 39.683 38.000 -0.191 0.000 1.345 211 I HN 0.580 nan 8.210 nan 0.000 0.449 212 N N 5.319 123.361 118.700 -1.097 0.000 2.402 212 N HA 0.111 4.851 4.740 -0.000 0.000 0.259 212 N C 0.362 175.777 175.510 -0.157 0.000 1.167 212 N CA 0.395 52.991 53.050 -0.758 0.000 0.949 212 N CB 0.611 38.827 38.487 -0.452 0.000 1.212 212 N HN 0.599 nan 8.380 nan 0.000 0.493 213 E N 1.703 121.845 120.200 -0.097 0.000 2.516 213 E HA -0.037 4.313 4.350 -0.000 0.000 0.199 213 E C 1.397 177.919 176.600 -0.130 0.000 1.069 213 E CA 0.161 56.590 56.400 0.048 0.000 0.876 213 E CB 0.156 29.913 29.700 0.095 0.000 0.843 213 E HN 0.742 nan 8.360 nan 0.000 0.530 214 G N 0.442 109.086 108.800 -0.259 0.000 2.470 214 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 214 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 214 G C 0.775 175.365 174.900 -0.517 0.000 1.121 214 G CA 0.374 45.249 45.100 -0.376 0.000 0.766 214 G HN 0.265 nan 8.290 nan 0.000 0.553 215 Y N 0.820 120.886 120.300 -0.390 0.000 2.537 215 Y HA 0.472 5.022 4.550 -0.000 0.000 0.303 215 Y C 2.395 177.575 175.900 -1.200 0.000 1.176 215 Y CA -0.644 57.081 58.100 -0.626 0.000 1.273 215 Y CB -0.289 37.855 38.460 -0.526 0.000 1.110 215 Y HN 0.211 nan 8.280 nan 0.000 0.518 216 A N 0.706 123.054 122.820 -0.787 0.000 1.958 216 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 216 A C 2.324 179.688 177.584 -0.368 0.000 1.178 216 A CA 1.961 53.638 52.037 -0.600 0.000 0.642 216 A CB -0.387 18.509 19.000 -0.173 0.000 0.816 216 A HN 0.451 nan 8.150 nan 0.000 0.453 217 K N -0.622 119.625 120.400 -0.254 0.000 2.365 217 K HA -0.101 4.219 4.320 -0.000 0.000 0.199 217 K C 0.842 177.377 176.600 -0.107 0.000 1.045 217 K CA 1.253 57.463 56.287 -0.129 0.000 0.962 217 K CB 0.036 32.483 32.500 -0.088 0.000 0.759 217 K HN 0.512 nan 8.250 nan 0.000 0.469 218 E N -0.157 119.939 120.200 -0.173 0.000 2.481 218 E HA 0.039 4.389 4.350 -0.000 0.000 0.198 218 E C -0.204 176.414 176.600 0.029 0.000 1.027 218 E CA -0.076 56.281 56.400 -0.071 0.000 0.900 218 E CB 0.196 29.870 29.700 -0.044 0.000 0.993 218 E HN 0.057 nan 8.360 nan 0.000 0.482 219 F N 3.244 123.200 119.950 0.009 0.000 2.459 219 F HA 0.065 4.592 4.527 -0.000 0.000 0.346 219 F C 1.211 176.987 175.800 -0.041 0.000 1.128 219 F CA -1.665 56.324 58.000 -0.019 0.000 1.268 219 F CB 0.126 39.108 39.000 -0.029 0.000 1.161 219 F HN -0.097 nan 8.300 nan 0.000 0.583 220 D N 2.319 122.810 120.400 0.152 0.000 2.360 220 D HA 0.150 4.790 4.640 -0.000 0.000 0.242 220 D C -2.224 174.009 176.300 -0.111 0.000 1.184 220 D CA -1.479 52.526 54.000 0.008 0.000 0.930 220 D CB 0.116 40.923 40.800 0.011 0.000 1.161 220 D HN 0.151 nan 8.370 nan 0.000 0.447 221 P HA -0.111 nan 4.420 nan 0.000 0.218 221 P C 1.055 177.999 177.300 -0.593 0.000 1.148 221 P CA 2.164 65.062 63.100 -0.337 0.000 0.822 221 P CB -0.009 31.473 31.700 -0.363 0.000 0.784 222 A N -0.586 121.739 122.820 -0.825 0.000 1.897 222 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 222 A C 2.102 179.365 177.584 -0.535 0.000 1.181 222 A CA 1.173 52.693 52.037 -0.862 0.000 0.620 222 A CB -1.387 16.774 19.000 -1.398 0.000 0.821 222 A HN 0.009 nan 8.150 nan 0.000 0.443 223 I N 0.356 120.634 120.570 -0.488 0.000 2.226 223 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 223 I C 2.496 178.491 176.117 -0.204 0.000 1.100 223 I CA 1.960 63.060 61.300 -0.333 0.000 1.374 223 I CB -1.854 35.862 38.000 -0.473 0.000 1.057 223 I HN 0.244 nan 8.210 nan 0.000 0.413 224 T N 0.226 114.698 114.554 -0.137 0.000 2.708 224 T HA -0.234 4.116 4.350 -0.000 0.000 0.266 224 T C 1.853 176.519 174.700 -0.055 0.000 1.037 224 T CA 1.734 63.819 62.100 -0.025 0.000 1.146 224 T CB -0.177 68.697 68.868 0.010 0.000 0.865 224 T HN 0.414 nan 8.240 nan 0.000 0.435 225 E N -0.315 119.837 120.200 -0.079 0.000 2.051 225 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 225 E C 2.046 178.606 176.600 -0.067 0.000 0.991 225 E CA 1.081 57.454 56.400 -0.045 0.000 0.799 225 E CB -0.271 29.439 29.700 0.018 0.000 0.748 225 E HN 0.603 nan 8.360 nan 0.000 0.449 226 Y N 1.220 121.407 120.300 -0.189 0.000 2.128 226 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 226 Y C 1.965 177.700 175.900 -0.275 0.000 1.154 226 Y CA 1.971 59.942 58.100 -0.215 0.000 1.149 226 Y CB -0.192 38.133 38.460 -0.226 0.000 0.976 226 Y HN 0.072 nan 8.280 nan 0.000 0.505 227 I N -0.146 120.242 120.570 -0.304 0.000 2.226 227 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 227 I C 2.373 178.268 176.117 -0.369 0.000 1.100 227 I CA 1.651 62.681 61.300 -0.450 0.000 1.374 227 I CB -0.500 37.379 38.000 -0.202 0.000 1.057 227 I HN 0.253 nan 8.210 nan 0.000 0.413 228 Q N 1.350 121.041 119.800 -0.183 0.000 2.124 228 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 228 Q C 2.218 178.178 176.000 -0.066 0.000 0.977 228 Q CA 1.697 57.473 55.803 -0.045 0.000 0.850 228 Q CB -0.138 28.578 28.738 -0.038 0.000 0.901 228 Q HN 0.328 nan 8.270 nan 0.000 0.429 229 R N -0.456 119.909 120.500 -0.225 0.000 2.115 229 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 229 R C 1.921 177.989 176.300 -0.387 0.000 1.111 229 R CA 1.119 57.061 56.100 -0.263 0.000 0.976 229 R CB -0.015 30.079 30.300 -0.344 0.000 0.870 229 R HN 0.095 nan 8.270 nan 0.000 0.445 230 K N 0.889 120.914 120.400 -0.624 0.000 2.155 230 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 230 K C 1.782 178.175 176.600 -0.345 0.000 1.052 230 K CA 1.268 57.145 56.287 -0.683 0.000 0.948 230 K CB 0.047 31.919 32.500 -1.046 0.000 0.728 230 K HN 0.194 nan 8.250 nan 0.000 0.448 231 K N -0.720 119.506 120.400 -0.289 0.000 2.137 231 K HA 0.067 4.387 4.320 -0.000 0.000 0.202 231 K C 0.192 176.517 176.600 -0.458 0.000 1.052 231 K CA 0.607 56.715 56.287 -0.299 0.000 0.961 231 K CB 0.216 32.554 32.500 -0.269 0.000 0.741 231 K HN -0.046 nan 8.250 nan 0.000 0.452 232 F N 1.473 121.356 119.950 -0.111 0.000 2.550 232 F HA 0.292 4.819 4.527 -0.000 0.000 0.348 232 F C -2.539 173.208 175.800 -0.089 0.000 1.219 232 F CA -2.716 55.239 58.000 -0.075 0.000 1.203 232 F CB 1.024 39.984 39.000 -0.067 0.000 1.436 232 F HN -0.276 nan 8.300 nan 0.000 0.541 233 P HA 0.069 nan 4.420 nan 0.000 0.267 233 P C -1.919 175.393 177.300 0.021 0.000 1.209 233 P CA -0.973 62.120 63.100 -0.012 0.000 0.763 233 P CB 0.549 32.243 31.700 -0.009 0.000 0.816 234 P HA -0.154 nan 4.420 nan 0.000 0.220 234 P C 0.639 177.945 177.300 0.011 0.000 1.148 234 P CA 1.426 64.531 63.100 0.008 0.000 0.803 234 P CB -0.095 31.601 31.700 -0.007 0.000 0.782 235 D N -2.129 118.277 120.400 0.010 0.000 2.325 235 D HA -0.024 4.616 4.640 -0.000 0.000 0.225 235 D C 0.156 176.467 176.300 0.019 0.000 1.096 235 D CA -0.378 53.630 54.000 0.014 0.000 0.844 235 D CB -1.125 39.685 40.800 0.015 0.000 0.925 235 D HN -0.085 nan 8.370 nan 0.000 0.513 236 N N -0.058 118.656 118.700 0.022 0.000 2.741 236 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 236 N C -0.315 175.209 175.510 0.022 0.000 1.112 236 N CA 1.066 54.130 53.050 0.024 0.000 0.750 236 N CB -2.008 36.492 38.487 0.022 0.000 1.119 236 N HN 0.581 nan 8.380 nan 0.000 0.561 237 S N -0.891 114.826 115.700 0.028 0.000 2.606 237 S HA 0.589 5.059 4.470 -0.000 0.000 0.257 237 S C 0.840 175.463 174.600 0.038 0.000 1.327 237 S CA -0.235 57.987 58.200 0.038 0.000 0.984 237 S CB 1.307 64.542 63.200 0.059 0.000 0.941 237 S HN 0.487 nan 8.310 nan 0.000 0.576 238 A N 1.765 124.610 122.820 0.042 0.000 2.477 238 A HA 0.523 4.843 4.320 -0.000 0.000 0.246 238 A C -2.112 175.521 177.584 0.081 0.000 1.078 238 A CA -1.284 50.775 52.037 0.037 0.000 0.770 238 A CB -1.042 17.971 19.000 0.022 0.000 1.011 238 A HN 0.688 nan 8.150 nan 0.000 0.494 239 P HA 0.104 nan 4.420 nan 0.000 0.268 239 P C -0.648 176.788 177.300 0.228 0.000 1.208 239 P CA 0.150 63.295 63.100 0.075 0.000 0.777 239 P CB 0.148 31.823 31.700 -0.042 0.000 0.875 240 Y N 0.292 120.605 120.300 0.021 0.000 2.326 240 Y HA 0.374 4.924 4.550 -0.000 0.000 0.333 240 Y C 1.713 177.704 175.900 0.152 0.000 1.240 240 Y CA -0.026 58.139 58.100 0.108 0.000 1.365 240 Y CB -0.200 38.377 38.460 0.195 0.000 1.289 240 Y HN 0.410 nan 8.280 nan 0.000 0.548 241 G N 0.423 109.342 108.800 0.199 0.000 2.572 241 G HA2 0.513 4.473 3.960 -0.000 0.000 0.261 241 G HA3 0.513 4.473 3.960 -0.000 0.000 0.261 241 G C -1.139 173.790 174.900 0.049 0.000 1.197 241 G CA -0.211 44.954 45.100 0.109 0.000 0.870 241 G HN 0.797 nan 8.290 nan 0.000 0.548 242 A N 1.066 123.827 122.820 -0.099 0.000 2.355 242 A HA 0.876 5.196 4.320 -0.000 0.000 0.317 242 A C -0.221 177.260 177.584 -0.171 0.000 1.094 242 A CA -0.765 51.034 52.037 -0.396 0.000 0.764 242 A CB 1.463 20.160 19.000 -0.505 0.000 1.230 242 A HN 0.518 nan 8.150 nan 0.000 0.448 243 R N 0.742 121.161 120.500 -0.134 0.000 2.564 243 R HA 0.410 4.750 4.340 -0.000 0.000 0.284 243 R C -2.325 174.045 176.300 0.117 0.000 1.031 243 R CA -0.437 55.663 56.100 -0.000 0.000 0.904 243 R CB 1.586 31.892 30.300 0.010 0.000 1.199 243 R HN 0.783 nan 8.270 nan 0.000 0.443 244 Y N 2.320 122.612 120.300 -0.015 0.000 2.379 244 Y HA 0.148 4.698 4.550 -0.000 0.000 0.342 244 Y C 0.520 176.450 175.900 0.049 0.000 1.126 244 Y CA -0.421 57.705 58.100 0.043 0.000 1.310 244 Y CB 0.872 39.353 38.460 0.036 0.000 1.115 244 Y HN 0.343 nan 8.280 nan 0.000 0.505 245 V N 3.426 123.243 119.914 -0.163 0.000 2.407 245 V HA -0.079 4.041 4.120 -0.000 0.000 0.248 245 V C 1.813 177.768 176.094 -0.231 0.000 1.055 245 V CA 2.368 64.578 62.300 -0.150 0.000 1.049 245 V CB -0.920 30.821 31.823 -0.135 0.000 0.662 245 V HN 1.233 nan 8.190 nan 0.000 0.455 246 G N -0.354 108.108 108.800 -0.563 0.000 2.157 246 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.239 246 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.239 246 G C 0.218 175.016 174.900 -0.170 0.000 0.982 246 G CA 0.229 45.070 45.100 -0.432 0.000 0.650 246 G HN 0.536 nan 8.290 nan 0.000 0.527 247 S N 0.070 115.665 115.700 -0.175 0.000 2.596 247 S HA 0.558 5.028 4.470 -0.000 0.000 0.318 247 S C 1.084 175.591 174.600 -0.156 0.000 1.097 247 S CA -0.009 58.133 58.200 -0.097 0.000 1.080 247 S CB 1.509 64.663 63.200 -0.076 0.000 0.991 247 S HN 0.363 nan 8.310 nan 0.000 0.471 248 M N 3.666 123.199 119.600 -0.113 0.000 2.108 248 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 248 M C 1.328 177.391 176.300 -0.396 0.000 1.066 248 M CA 1.997 57.149 55.300 -0.247 0.000 1.107 248 M CB -0.219 32.318 32.600 -0.105 0.000 1.356 248 M HN 0.590 nan 8.290 nan 0.000 0.406 249 V N 0.737 120.462 119.914 -0.315 0.000 2.343 249 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 249 V C 2.668 178.508 176.094 -0.423 0.000 1.051 249 V CA 1.953 63.976 62.300 -0.461 0.000 1.036 249 V CB -1.584 30.017 31.823 -0.370 0.000 0.654 249 V HN 0.637 nan 8.190 nan 0.000 0.451 250 A N -0.259 122.397 122.820 -0.274 0.000 1.873 250 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 250 A C 2.058 179.510 177.584 -0.219 0.000 1.186 250 A CA 1.851 53.769 52.037 -0.198 0.000 0.616 250 A CB -0.568 18.350 19.000 -0.137 0.000 0.823 250 A HN 0.534 nan 8.150 nan 0.000 0.442 251 D N -0.247 119.980 120.400 -0.288 0.000 2.144 251 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 251 D C 2.099 178.184 176.300 -0.357 0.000 0.978 251 D CA 1.367 55.205 54.000 -0.271 0.000 0.833 251 D CB -0.230 40.437 40.800 -0.221 0.000 0.961 251 D HN 0.221 nan 8.370 nan 0.000 0.470 252 V N 0.707 120.298 119.914 -0.538 0.000 2.358 252 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 252 V C 2.341 178.290 176.094 -0.241 0.000 1.047 252 V CA 1.658 63.694 62.300 -0.441 0.000 1.035 252 V CB -0.567 30.955 31.823 -0.502 0.000 0.658 252 V HN 0.213 nan 8.190 nan 0.000 0.452 253 H N 0.492 119.358 119.070 -0.340 0.000 2.353 253 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 253 H C 2.464 177.704 175.328 -0.146 0.000 1.090 253 H CA 2.238 58.196 56.048 -0.150 0.000 1.327 253 H CB -0.109 29.592 29.762 -0.101 0.000 1.383 253 H HN 0.229 nan 8.280 nan 0.000 0.508 254 R N -0.491 119.863 120.500 -0.244 0.000 2.081 254 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 254 R C 1.853 177.975 176.300 -0.296 0.000 1.131 254 R CA 1.955 57.799 56.100 -0.426 0.000 0.960 254 R CB -0.351 29.700 30.300 -0.416 0.000 0.856 254 R HN 0.378 nan 8.270 nan 0.000 0.436 255 T N 2.006 116.468 114.554 -0.153 0.000 2.684 255 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 255 T C 1.733 176.412 174.700 -0.035 0.000 1.036 255 T CA 1.364 63.442 62.100 -0.036 0.000 1.148 255 T CB -0.305 68.576 68.868 0.022 0.000 0.863 255 T HN 0.173 nan 8.240 nan 0.000 0.436 256 L N 1.147 122.320 121.223 -0.083 0.000 1.989 256 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 256 L C 2.436 179.260 176.870 -0.077 0.000 1.071 256 L CA 1.711 56.511 54.840 -0.067 0.000 0.749 256 L CB -0.696 41.333 42.059 -0.050 0.000 0.890 256 L HN 0.086 nan 8.230 nan 0.000 0.431 257 V N -1.487 118.330 119.914 -0.162 0.000 2.488 257 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 257 V C 1.955 178.175 176.094 0.210 0.000 1.046 257 V CA 1.288 63.570 62.300 -0.030 0.000 1.053 257 V CB -0.587 31.164 31.823 -0.121 0.000 0.679 257 V HN 0.444 nan 8.190 nan 0.000 0.458 258 Y N 0.125 120.373 120.300 -0.087 0.000 2.481 258 Y HA 0.543 5.093 4.550 -0.000 0.000 0.258 258 Y C 1.417 177.295 175.900 -0.037 0.000 1.103 258 Y CA -0.043 58.025 58.100 -0.054 0.000 1.287 258 Y CB -0.327 38.107 38.460 -0.043 0.000 1.108 258 Y HN 0.301 nan 8.280 nan 0.000 0.529 259 G N -0.538 108.343 108.800 0.135 0.000 2.757 259 G HA2 0.367 4.327 3.960 -0.000 0.000 0.638 259 G HA3 0.367 4.327 3.960 -0.000 0.000 0.638 259 G C 0.124 175.091 174.900 0.112 0.000 1.344 259 G CA -0.316 44.839 45.100 0.092 0.000 0.855 259 G HN 1.115 nan 8.290 nan 0.000 0.537 260 G N -1.241 107.636 108.800 0.128 0.000 2.378 260 G HA2 0.427 4.387 3.960 -0.000 0.000 0.198 260 G HA3 0.427 4.387 3.960 -0.000 0.000 0.198 260 G C -0.483 174.556 174.900 0.231 0.000 1.223 260 G CA 0.192 45.411 45.100 0.198 0.000 1.088 260 G HN 2.261 nan 8.290 nan 0.000 0.530 261 I N -0.706 120.039 120.570 0.292 0.000 2.802 261 I HA 0.776 4.946 4.170 -0.000 0.000 0.298 261 I C -1.577 174.725 176.117 0.310 0.000 1.176 261 I CA -1.282 60.180 61.300 0.271 0.000 1.025 261 I CB 1.953 40.111 38.000 0.264 0.000 1.243 261 I HN 0.822 nan 8.210 nan 0.000 0.424 262 F N 7.905 127.929 119.950 0.124 0.000 2.493 262 F HA 0.707 5.234 4.527 -0.000 0.000 0.329 262 F C -1.477 174.392 175.800 0.115 0.000 1.126 262 F CA -0.643 57.435 58.000 0.130 0.000 0.937 262 F CB 1.642 40.701 39.000 0.099 0.000 1.146 262 F HN 0.259 nan 8.300 nan 0.000 0.442 263 M N 6.636 125.826 119.600 -0.682 0.000 2.327 263 M HA 0.312 4.792 4.480 -0.000 0.000 0.298 263 M C -1.938 173.991 176.300 -0.619 0.000 1.065 263 M CA -0.739 54.260 55.300 -0.502 0.000 0.916 263 M CB 2.411 34.841 32.600 -0.285 0.000 1.630 263 M HN 0.626 nan 8.290 nan 0.000 0.442 264 Y N 4.676 124.747 120.300 -0.382 0.000 2.544 264 Y HA 0.421 4.971 4.550 -0.000 0.000 0.347 264 Y C -2.696 173.144 175.900 -0.100 0.000 1.089 264 Y CA -2.148 55.842 58.100 -0.182 0.000 1.230 264 Y CB 0.792 39.228 38.460 -0.039 0.000 1.101 264 Y HN 0.340 nan 8.280 nan 0.000 0.641 265 P HA 0.397 nan 4.420 nan 0.000 0.282 265 P C -0.442 176.947 177.300 0.148 0.000 1.287 265 P CA -0.407 62.735 63.100 0.070 0.000 0.792 265 P CB 1.192 32.869 31.700 -0.039 0.000 1.163 266 A N 1.213 124.090 122.820 0.094 0.000 2.386 266 A HA 0.434 4.754 4.320 -0.000 0.000 0.248 266 A C 0.584 178.226 177.584 0.096 0.000 1.082 266 A CA 0.204 52.289 52.037 0.081 0.000 0.789 266 A CB -0.690 18.340 19.000 0.049 0.000 1.025 266 A HN 0.863 nan 8.150 nan 0.000 0.490 267 N N -0.214 118.513 118.700 0.044 0.000 3.689 267 N HA 0.131 4.871 4.740 -0.000 0.000 0.340 267 N C 0.720 176.227 175.510 -0.004 0.000 1.466 267 N CA 0.114 53.179 53.050 0.025 0.000 0.673 267 N CB -0.053 38.421 38.487 -0.023 0.000 3.077 267 N HN 0.370 nan 8.380 nan 0.000 0.535 268 K N 0.974 121.364 120.400 -0.016 0.000 2.044 268 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 268 K C 1.499 178.101 176.600 0.003 0.000 1.049 268 K CA 2.047 58.337 56.287 0.005 0.000 0.945 268 K CB -0.571 31.942 32.500 0.021 0.000 0.724 268 K HN 0.742 nan 8.250 nan 0.000 0.440 269 K N 0.523 120.920 120.400 -0.006 0.000 2.089 269 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 269 K C 0.495 177.091 176.600 -0.007 0.000 1.048 269 K CA 1.669 57.957 56.287 0.002 0.000 0.926 269 K CB -0.222 32.271 32.500 -0.012 0.000 0.714 269 K HN 0.123 nan 8.250 nan 0.000 0.448 270 S N -0.099 115.590 115.700 -0.019 0.000 2.605 270 S HA 0.252 4.722 4.470 -0.000 0.000 0.279 270 S C -2.682 171.915 174.600 -0.004 0.000 1.166 270 S CA -1.275 56.917 58.200 -0.012 0.000 0.975 270 S CB 1.882 65.069 63.200 -0.023 0.000 1.111 270 S HN 0.075 nan 8.310 nan 0.000 0.465 271 P HA 0.163 nan 4.420 nan 0.000 0.245 271 P C 0.357 177.659 177.300 0.003 0.000 1.212 271 P CA 0.262 63.369 63.100 0.011 0.000 0.774 271 P CB 0.089 31.796 31.700 0.012 0.000 0.999 272 K N -0.204 120.192 120.400 -0.007 0.000 2.373 272 K HA 0.330 4.650 4.320 -0.000 0.000 0.202 272 K C 1.055 177.639 176.600 -0.026 0.000 1.025 272 K CA 0.344 56.621 56.287 -0.018 0.000 1.115 272 K CB 0.540 33.026 32.500 -0.023 0.000 0.858 272 K HN 0.183 nan 8.250 nan 0.000 0.525 273 G N 2.036 110.828 108.800 -0.013 0.000 2.795 273 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.664 273 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.664 273 G C 0.160 174.987 174.900 -0.121 0.000 1.381 273 G CA 0.003 45.091 45.100 -0.020 0.000 0.853 273 G HN 0.172 nan 8.290 nan 0.000 0.545 274 K N -0.837 119.364 120.400 -0.332 0.000 2.262 274 K HA 0.266 4.586 4.320 -0.000 0.000 0.200 274 K C 1.364 177.763 176.600 -0.335 0.000 1.058 274 K CA -0.038 56.013 56.287 -0.394 0.000 0.974 274 K CB -0.090 31.997 32.500 -0.689 0.000 0.910 274 K HN 0.517 nan 8.250 nan 0.000 0.484 275 L N 3.533 124.512 121.223 -0.406 0.000 2.461 275 L HA 0.107 4.447 4.340 -0.000 0.000 0.272 275 L C 0.287 177.056 176.870 -0.169 0.000 1.197 275 L CA -0.442 54.265 54.840 -0.222 0.000 0.836 275 L CB 0.332 42.315 42.059 -0.126 0.000 1.105 275 L HN 0.119 nan 8.230 nan 0.000 0.477 276 R N 2.326 122.709 120.500 -0.194 0.000 2.298 276 R HA 0.094 4.434 4.340 -0.000 0.000 0.310 276 R C 0.795 176.883 176.300 -0.353 0.000 1.068 276 R CA -0.605 55.297 56.100 -0.330 0.000 0.957 276 R CB 0.908 30.836 30.300 -0.620 0.000 1.003 276 R HN 0.507 nan 8.270 nan 0.000 0.454 277 L N 4.168 125.233 121.223 -0.263 0.000 1.989 277 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 277 L C 1.906 178.663 176.870 -0.188 0.000 1.071 277 L CA 1.917 56.652 54.840 -0.175 0.000 0.749 277 L CB -0.426 41.563 42.059 -0.116 0.000 0.890 277 L HN 0.618 nan 8.230 nan 0.000 0.431 278 L N -1.263 119.794 121.223 -0.277 0.000 2.056 278 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 278 L C 1.803 178.674 176.870 0.001 0.000 1.078 278 L CA 1.611 56.390 54.840 -0.101 0.000 0.749 278 L CB -0.730 41.333 42.059 0.006 0.000 0.901 278 L HN 0.548 nan 8.230 nan 0.000 0.433 279 Y N -3.276 117.057 120.300 0.055 0.000 2.641 279 Y HA 0.420 4.970 4.550 -0.000 0.000 0.248 279 Y C 1.390 177.326 175.900 0.059 0.000 1.170 279 Y CA -0.586 57.555 58.100 0.069 0.000 1.201 279 Y CB -0.218 38.273 38.460 0.052 0.000 1.232 279 Y HN 0.010 nan 8.280 nan 0.000 0.537 280 E N -0.283 119.884 120.200 -0.055 0.000 3.100 280 E HA 0.068 4.418 4.350 -0.000 0.000 0.191 280 E C 1.375 177.972 176.600 -0.005 0.000 1.097 280 E CA 0.751 57.153 56.400 0.003 0.000 1.339 280 E CB -0.205 29.481 29.700 -0.022 0.000 1.330 280 E HN 0.318 nan 8.360 nan 0.000 0.511 281 C N 1.472 120.749 119.300 -0.039 0.000 2.462 281 C HA -0.054 4.406 4.460 -0.000 0.000 0.278 281 C C 2.432 177.441 174.990 0.031 0.000 1.253 281 C CA 0.988 60.010 59.018 0.006 0.000 1.713 281 C CB -1.295 26.440 27.740 -0.010 0.000 2.049 281 C HN 0.465 nan 8.230 nan 0.000 0.477 282 N N 1.164 119.881 118.700 0.029 0.000 2.043 282 N HA -0.128 4.612 4.740 -0.000 0.000 0.193 282 N C -1.008 174.552 175.510 0.082 0.000 1.037 282 N CA 1.537 54.631 53.050 0.073 0.000 0.851 282 N CB -0.819 37.731 38.487 0.104 0.000 1.027 282 N HN 0.414 nan 8.380 nan 0.000 0.422 283 P HA -0.146 nan 4.420 nan 0.000 0.215 283 P C 1.160 178.507 177.300 0.079 0.000 1.157 283 P CA 1.293 64.408 63.100 0.025 0.000 0.868 283 P CB 0.084 31.776 31.700 -0.013 0.000 0.788 284 M N -1.254 118.386 119.600 0.067 0.000 2.229 284 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 284 M C 2.102 178.453 176.300 0.086 0.000 1.063 284 M CA 1.542 56.884 55.300 0.070 0.000 1.114 284 M CB -1.961 30.645 32.600 0.008 0.000 1.387 284 M HN -0.111 nan 8.290 nan 0.000 0.420 285 A N -0.864 122.011 122.820 0.092 0.000 1.930 285 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 285 A C 2.169 179.815 177.584 0.102 0.000 1.175 285 A CA 1.240 53.330 52.037 0.088 0.000 0.627 285 A CB -1.021 18.029 19.000 0.084 0.000 0.815 285 A HN 0.484 nan 8.150 nan 0.000 0.443 286 Y N 0.542 120.847 120.300 0.008 0.000 2.133 286 Y HA -0.180 4.370 4.550 -0.000 0.000 0.287 286 Y C 2.393 178.292 175.900 -0.002 0.000 1.134 286 Y CA 2.028 60.127 58.100 -0.002 0.000 1.133 286 Y CB -0.346 38.099 38.460 -0.024 0.000 0.987 286 Y HN 0.064 nan 8.280 nan 0.000 0.502 287 V N 0.392 120.383 119.914 0.128 0.000 2.282 287 V HA -0.415 3.705 4.120 -0.000 0.000 0.249 287 V C 2.463 178.548 176.094 -0.016 0.000 1.057 287 V CA 2.203 64.528 62.300 0.041 0.000 1.032 287 V CB -0.687 31.205 31.823 0.115 0.000 0.645 287 V HN 0.472 nan 8.190 nan 0.000 0.447 288 M N -0.687 118.921 119.600 0.014 0.000 2.086 288 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 288 M C 2.238 178.516 176.300 -0.037 0.000 1.067 288 M CA 1.753 57.055 55.300 0.004 0.000 1.116 288 M CB -1.107 31.511 32.600 0.031 0.000 1.348 288 M HN 0.458 nan 8.290 nan 0.000 0.407 289 E N -0.205 119.954 120.200 -0.068 0.000 2.110 289 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 289 E C 1.928 178.442 176.600 -0.143 0.000 0.988 289 E CA 0.782 57.126 56.400 -0.093 0.000 0.804 289 E CB 0.011 29.651 29.700 -0.099 0.000 0.745 289 E HN 0.327 nan 8.360 nan 0.000 0.458 290 K N 0.136 120.395 120.400 -0.235 0.000 2.283 290 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 290 K C 1.527 178.061 176.600 -0.110 0.000 1.048 290 K CA 0.709 56.865 56.287 -0.219 0.000 0.948 290 K CB 0.083 32.389 32.500 -0.323 0.000 0.742 290 K HN 0.037 nan 8.250 nan 0.000 0.458 291 A N 0.063 122.837 122.820 -0.077 0.000 2.379 291 A HA 0.365 4.685 4.320 -0.000 0.000 0.236 291 A C 1.142 178.709 177.584 -0.029 0.000 1.272 291 A CA 0.637 52.649 52.037 -0.042 0.000 0.886 291 A CB -0.102 18.884 19.000 -0.024 0.000 0.962 291 A HN 0.314 nan 8.150 nan 0.000 0.504 292 G N -1.859 106.921 108.800 -0.034 0.000 2.132 292 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.234 292 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.234 292 G C 0.641 175.537 174.900 -0.006 0.000 0.989 292 G CA 0.330 45.419 45.100 -0.019 0.000 0.676 292 G HN 1.345 nan 8.290 nan 0.000 0.522 293 G N -1.247 107.550 108.800 -0.006 0.000 2.795 293 G HA2 0.810 4.770 3.960 -0.000 0.000 0.267 293 G HA3 0.810 4.770 3.960 -0.000 0.000 0.267 293 G C -0.314 174.591 174.900 0.009 0.000 1.362 293 G CA -1.045 44.062 45.100 0.011 0.000 1.048 293 G HN 0.622 nan 8.290 nan 0.000 0.547 294 L N -0.726 120.510 121.223 0.021 0.000 2.323 294 L HA 0.764 5.104 4.340 -0.000 0.000 0.265 294 L C -0.304 176.582 176.870 0.027 0.000 1.012 294 L CA -1.148 53.702 54.840 0.017 0.000 0.820 294 L CB 2.433 44.500 42.059 0.014 0.000 1.334 294 L HN 0.660 nan 8.230 nan 0.000 0.427 295 A N 0.852 123.685 122.820 0.021 0.000 2.547 295 A HA 0.625 4.945 4.320 -0.000 0.000 0.279 295 A C -0.778 176.812 177.584 0.009 0.000 1.088 295 A CA -0.335 51.720 52.037 0.032 0.000 0.796 295 A CB 1.710 20.739 19.000 0.048 0.000 1.308 295 A HN 0.570 nan 8.150 nan 0.000 0.415 296 T N 0.147 114.695 114.554 -0.011 0.000 2.906 296 T HA 0.569 4.919 4.350 -0.000 0.000 0.295 296 T C 1.289 175.944 174.700 -0.075 0.000 1.075 296 T CA 0.490 62.561 62.100 -0.049 0.000 1.005 296 T CB 1.475 70.300 68.868 -0.072 0.000 1.136 296 T HN 1.180 nan 8.240 nan 0.000 0.498 297 T N -0.300 114.189 114.554 -0.108 0.000 3.088 297 T HA 0.359 4.709 4.350 -0.000 0.000 0.259 297 T C 1.596 176.125 174.700 -0.286 0.000 1.122 297 T CA 1.107 63.124 62.100 -0.139 0.000 1.095 297 T CB -0.190 68.606 68.868 -0.120 0.000 0.930 297 T HN 1.502 nan 8.240 nan 0.000 0.508 298 G N 1.002 109.581 108.800 -0.369 0.000 2.278 298 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.210 298 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.210 298 G C 0.821 175.373 174.900 -0.580 0.000 1.000 298 G CA 0.243 44.879 45.100 -0.775 0.000 0.635 298 G HN 0.525 nan 8.290 nan 0.000 0.495 299 K N 0.374 120.574 120.400 -0.334 0.000 2.474 299 K HA 0.342 4.662 4.320 -0.000 0.000 0.204 299 K C 0.564 177.099 176.600 -0.109 0.000 1.220 299 K CA 0.918 57.091 56.287 -0.190 0.000 0.966 299 K CB 0.769 33.178 32.500 -0.153 0.000 1.049 299 K HN 0.690 nan 8.250 nan 0.000 0.554 300 E N -0.596 119.544 120.200 -0.101 0.000 2.412 300 E HA 0.595 4.945 4.350 -0.000 0.000 0.279 300 E C -1.415 175.156 176.600 -0.049 0.000 0.984 300 E CA -1.275 55.090 56.400 -0.059 0.000 0.788 300 E CB 1.437 31.110 29.700 -0.045 0.000 1.277 300 E HN -0.044 nan 8.360 nan 0.000 0.455 301 A N 1.726 124.530 122.820 -0.026 0.000 2.488 301 A HA 0.235 4.555 4.320 -0.000 0.000 0.249 301 A C 1.131 178.713 177.584 -0.003 0.000 1.083 301 A CA -0.368 51.662 52.037 -0.011 0.000 0.768 301 A CB 0.529 19.531 19.000 0.002 0.000 1.017 301 A HN 0.526 nan 8.150 nan 0.000 0.496 302 V N 3.402 123.318 119.914 0.003 0.000 2.324 302 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 302 V C 2.380 178.493 176.094 0.032 0.000 1.060 302 V CA 2.381 64.689 62.300 0.013 0.000 1.042 302 V CB -0.857 30.981 31.823 0.025 0.000 0.650 302 V HN 0.850 nan 8.190 nan 0.000 0.450 303 L N -0.256 120.998 121.223 0.052 0.000 2.265 303 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 303 L C 1.710 178.619 176.870 0.066 0.000 1.117 303 L CA 1.136 56.024 54.840 0.081 0.000 0.782 303 L CB -0.493 41.629 42.059 0.105 0.000 0.914 303 L HN 0.393 nan 8.230 nan 0.000 0.441 304 D N -0.141 120.283 120.400 0.039 0.000 2.349 304 D HA 0.190 4.830 4.640 -0.000 0.000 0.214 304 D C 0.789 177.097 176.300 0.014 0.000 1.063 304 D CA 0.135 54.152 54.000 0.029 0.000 0.847 304 D CB 0.396 41.207 40.800 0.020 0.000 0.933 304 D HN 0.242 nan 8.370 nan 0.000 0.513 305 I N 1.347 121.922 120.570 0.009 0.000 2.710 305 I HA -0.074 4.096 4.170 -0.000 0.000 0.286 305 I C 0.368 176.481 176.117 -0.007 0.000 1.181 305 I CA -0.051 61.246 61.300 -0.005 0.000 1.430 305 I CB 1.002 38.995 38.000 -0.013 0.000 1.367 305 I HN -0.338 nan 8.210 nan 0.000 0.577 306 V N 8.407 128.312 119.914 -0.016 0.000 2.348 306 V HA 0.221 4.341 4.120 -0.000 0.000 0.270 306 V C -2.018 174.056 176.094 -0.034 0.000 1.037 306 V CA -1.547 60.738 62.300 -0.024 0.000 0.872 306 V CB 0.510 32.320 31.823 -0.022 0.000 1.002 306 V HN 0.605 nan 8.190 nan 0.000 0.464 307 P HA 0.261 nan 4.420 nan 0.000 0.275 307 P C 0.737 178.005 177.300 -0.054 0.000 1.227 307 P CA -0.137 62.930 63.100 -0.055 0.000 0.781 307 P CB 0.818 32.473 31.700 -0.074 0.000 0.906 308 T N -2.899 111.626 114.554 -0.047 0.000 2.975 308 T HA 0.179 4.529 4.350 -0.000 0.000 0.257 308 T C 0.099 174.774 174.700 -0.041 0.000 1.003 308 T CA 0.068 62.144 62.100 -0.040 0.000 0.932 308 T CB 0.150 69.001 68.868 -0.029 0.000 1.087 308 T HN 0.360 nan 8.240 nan 0.000 0.512 309 D N 0.790 121.161 120.400 -0.048 0.000 2.857 309 D HA 0.264 4.904 4.640 -0.000 0.000 0.227 309 D C 1.138 177.386 176.300 -0.087 0.000 1.192 309 D CA -0.579 53.391 54.000 -0.049 0.000 0.857 309 D CB 2.498 43.288 40.800 -0.017 0.000 1.645 309 D HN 0.231 nan 8.370 nan 0.000 0.482 310 I N 0.740 121.223 120.570 -0.144 0.000 2.614 310 I HA -0.106 4.064 4.170 -0.000 0.000 0.258 310 I C 0.647 176.569 176.117 -0.325 0.000 1.189 310 I CA 0.969 62.123 61.300 -0.243 0.000 1.462 310 I CB -0.153 37.657 38.000 -0.317 0.000 1.092 310 I HN 0.242 nan 8.210 nan 0.000 0.442 311 H N 1.671 120.768 119.070 0.045 0.000 2.505 311 H HA 0.294 4.850 4.556 -0.000 0.000 0.286 311 H C 0.311 175.621 175.328 -0.030 0.000 1.072 311 H CA -0.313 55.764 56.048 0.047 0.000 1.141 311 H CB -0.172 29.635 29.762 0.075 0.000 1.550 311 H HN 0.554 nan 8.280 nan 0.000 0.547 312 Q N 1.607 121.407 119.800 -0.001 0.000 2.386 312 Q HA 0.055 4.395 4.340 -0.000 0.000 0.282 312 Q C -0.214 175.746 176.000 -0.066 0.000 1.050 312 Q CA 0.172 55.957 55.803 -0.029 0.000 0.918 312 Q CB 0.821 29.530 28.738 -0.049 0.000 1.266 312 Q HN 0.339 nan 8.270 nan 0.000 0.423 313 R N 0.954 121.420 120.500 -0.056 0.000 2.674 313 R HA 0.825 5.165 4.340 -0.000 0.000 0.266 313 R C -1.231 175.025 176.300 -0.072 0.000 1.016 313 R CA -0.436 55.615 56.100 -0.081 0.000 1.062 313 R CB 1.812 32.069 30.300 -0.072 0.000 1.142 313 R HN 0.688 nan 8.270 nan 0.000 0.517 314 A N 1.655 124.429 122.820 -0.076 0.000 2.566 314 A HA 0.526 4.846 4.320 -0.000 0.000 0.297 314 A C -2.782 174.778 177.584 -0.040 0.000 1.059 314 A CA -1.632 50.373 52.037 -0.053 0.000 0.691 314 A CB 1.626 20.596 19.000 -0.049 0.000 1.282 314 A HN 0.382 nan 8.150 nan 0.000 0.401 315 P HA 0.555 nan 4.420 nan 0.000 0.272 315 P C -0.637 176.667 177.300 0.007 0.000 1.223 315 P CA -0.009 63.094 63.100 0.005 0.000 0.784 315 P CB 0.767 32.455 31.700 -0.020 0.000 0.923 316 I N 1.609 122.206 120.570 0.045 0.000 2.692 316 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 316 I C -1.617 174.526 176.117 0.044 0.000 1.200 316 I CA -0.987 60.346 61.300 0.054 0.000 1.036 316 I CB 1.457 39.522 38.000 0.109 0.000 1.258 316 I HN 0.153 nan 8.210 nan 0.000 0.421 317 I N 8.058 128.642 120.570 0.022 0.000 2.466 317 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 317 I C -1.341 174.814 176.117 0.063 0.000 1.026 317 I CA -0.581 60.722 61.300 0.004 0.000 1.078 317 I CB 1.870 39.833 38.000 -0.062 0.000 1.249 317 I HN 0.414 nan 8.210 nan 0.000 0.429 318 L N 4.492 125.796 121.223 0.134 0.000 2.469 318 L HA 1.146 5.486 4.340 -0.000 0.000 0.256 318 L C -0.204 176.754 176.870 0.145 0.000 1.006 318 L CA -0.280 54.641 54.840 0.136 0.000 0.832 318 L CB 1.607 43.766 42.059 0.166 0.000 1.421 318 L HN 0.754 nan 8.230 nan 0.000 0.410 319 G N -0.375 108.487 108.800 0.103 0.000 2.260 319 G HA2 0.158 4.118 3.960 -0.000 0.000 0.250 319 G HA3 0.158 4.118 3.960 -0.000 0.000 0.250 319 G C -1.100 173.849 174.900 0.082 0.000 1.340 319 G CA -0.417 44.746 45.100 0.104 0.000 1.056 319 G HN 0.866 nan 8.290 nan 0.000 0.471 320 S N 3.104 118.862 115.700 0.097 0.000 2.546 320 S HA 0.327 4.797 4.470 -0.000 0.000 0.290 320 S C -0.694 173.952 174.600 0.077 0.000 1.290 320 S CA 0.149 58.399 58.200 0.084 0.000 1.069 320 S CB 1.561 64.823 63.200 0.103 0.000 0.846 320 S HN 0.538 nan 8.310 nan 0.000 0.495 321 P HA -0.153 nan 4.420 nan 0.000 0.216 321 P C 0.962 178.294 177.300 0.054 0.000 1.150 321 P CA 1.200 64.326 63.100 0.045 0.000 0.837 321 P CB 0.218 31.937 31.700 0.031 0.000 0.786 322 E N -0.220 120.021 120.200 0.069 0.000 2.106 322 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 322 E C 1.763 178.428 176.600 0.108 0.000 0.984 322 E CA 0.944 57.392 56.400 0.081 0.000 0.806 322 E CB -0.318 29.434 29.700 0.087 0.000 0.750 322 E HN 0.316 nan 8.360 nan 0.000 0.458 323 D N 0.371 120.855 120.400 0.141 0.000 2.117 323 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 323 D C 2.131 178.477 176.300 0.077 0.000 0.982 323 D CA 0.765 54.877 54.000 0.187 0.000 0.828 323 D CB -0.043 40.925 40.800 0.279 0.000 0.967 323 D HN 0.028 nan 8.370 nan 0.000 0.464 324 V N 1.196 121.134 119.914 0.040 0.000 2.358 324 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 324 V C 2.518 178.597 176.094 -0.025 0.000 1.047 324 V CA 1.663 63.948 62.300 -0.025 0.000 1.035 324 V CB -0.698 31.126 31.823 0.003 0.000 0.658 324 V HN 0.194 nan 8.190 nan 0.000 0.452 325 T N -0.474 114.088 114.554 0.014 0.000 2.788 325 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 325 T C 1.858 176.575 174.700 0.028 0.000 1.044 325 T CA 1.833 63.946 62.100 0.021 0.000 1.139 325 T CB -0.193 68.694 68.868 0.032 0.000 0.867 325 T HN 0.655 nan 8.240 nan 0.000 0.454 326 E N 0.347 120.575 120.200 0.047 0.000 2.077 326 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 326 E C 2.150 178.776 176.600 0.044 0.000 0.989 326 E CA 0.902 57.349 56.400 0.079 0.000 0.800 326 E CB -0.171 29.627 29.700 0.164 0.000 0.746 326 E HN 0.264 nan 8.360 nan 0.000 0.452 327 L N 0.952 122.111 121.223 -0.107 0.000 2.056 327 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 327 L C 2.148 179.038 176.870 0.033 0.000 1.078 327 L CA 1.445 56.151 54.840 -0.223 0.000 0.749 327 L CB -0.518 41.203 42.059 -0.563 0.000 0.901 327 L HN 0.244 nan 8.230 nan 0.000 0.433 328 L N -0.679 120.571 121.223 0.045 0.000 2.042 328 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 328 L C 2.480 179.415 176.870 0.109 0.000 1.076 328 L CA 1.557 56.452 54.840 0.093 0.000 0.749 328 L CB -0.515 41.559 42.059 0.026 0.000 0.893 328 L HN 0.341 nan 8.230 nan 0.000 0.432 329 E N 0.115 120.359 120.200 0.073 0.000 2.110 329 E HA -0.213 4.136 4.350 -0.000 0.000 0.193 329 E C 2.242 178.892 176.600 0.084 0.000 0.988 329 E CA 1.179 57.620 56.400 0.067 0.000 0.804 329 E CB -0.090 29.640 29.700 0.051 0.000 0.745 329 E HN 0.478 nan 8.360 nan 0.000 0.458 330 I N 0.022 120.643 120.570 0.084 0.000 2.179 330 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 330 I C 1.935 178.127 176.117 0.126 0.000 1.088 330 I CA 1.145 62.498 61.300 0.090 0.000 1.357 330 I CB -0.260 37.759 38.000 0.032 0.000 1.051 330 I HN 0.116 nan 8.210 nan 0.000 0.409 331 Y N 0.715 121.046 120.300 0.052 0.000 2.165 331 Y HA -0.334 4.216 4.550 -0.000 0.000 0.286 331 Y C 2.807 178.750 175.900 0.072 0.000 1.155 331 Y CA 1.918 60.041 58.100 0.039 0.000 1.164 331 Y CB -0.473 37.974 38.460 -0.021 0.000 0.978 331 Y HN 0.163 nan 8.280 nan 0.000 0.513 332 Q N 0.952 120.871 119.800 0.199 0.000 2.084 332 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 332 Q C 2.292 178.344 176.000 0.086 0.000 0.978 332 Q CA 1.948 57.821 55.803 0.117 0.000 0.844 332 Q CB -0.299 28.485 28.738 0.076 0.000 0.898 332 Q HN 0.313 nan 8.270 nan 0.000 0.426 333 K N -0.805 119.637 120.400 0.071 0.000 2.020 333 K HA -0.259 4.061 4.320 -0.000 0.000 0.212 333 K C 1.692 178.262 176.600 -0.049 0.000 1.050 333 K CA 2.012 58.297 56.287 -0.004 0.000 0.929 333 K CB -0.343 32.136 32.500 -0.036 0.000 0.714 333 K HN 0.423 nan 8.250 nan 0.000 0.443 334 H N -0.035 119.033 119.070 -0.003 0.000 2.491 334 H HA 0.087 4.643 4.556 -0.000 0.000 0.290 334 H C 0.844 176.183 175.328 0.019 0.000 1.050 334 H CA 0.759 56.803 56.048 -0.006 0.000 1.309 334 H CB 0.044 29.784 29.762 -0.037 0.000 1.392 334 H HN 0.356 nan 8.280 nan 0.000 0.554 335 A N 0.000 122.900 122.820 0.133 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.093 52.037 0.094 0.000 0.836 335 A CB 0.000 19.056 19.000 0.093 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486